N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

C80H99F6N13O3 — CID 159194871

IUPACN-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CC(C)C)c1ccc(C2(c3nn[nH]n3)CCC2)cc1NC(=O)Cc1ccc(F)cc1F.O=C=Nc1ccc(F)cc1F.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc3ccc(F)cc3F)c2)CCC1
InChIInChI=1S/C27H34F2N6O.C27H33F2N3O.C19H29N3.C7H3F2NO/c1-17(2)15-35(16-18(3)4)24-9-7-20(27(10-5-11-27)26-31-33-34-32-26)13-23(24)30-25(36)12-19-6-8-21(28)14-22(19)29;1-18(2)16-32(17-19(3)4)25-10-8-21(27(30-5)11-6-12-27)14-24(25)31-26(33)13-20-7-9-22(28)15-23(20)29;1-14(2)12-22(13-15(3)4)18-8-7-16(11-17(18)20)19(21-5)9-6-10-19;8-5-1-2-7(10-4-11)6(9)3-5/h6-9,13-14,17-18H,5,10-12,15-16H2,1-4H3,(H,30,36)(H,31,32,33,34);7-10,14-15,18-19H,6,11-13,16-17H2,1-4H3,(H,31,33);7-8,11,14-15H,6,9-10,12-13,20H2,1-4H3;1-3H
InChIKeyKONOULLPULMILR-UHFFFAOYSA-N
MW1404.75 g/mol
LogP18.43
Rot. Bonds26

About N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (PubChem CID 159194871) has the molecular formula C80H99F6N13O3 and a molecular weight of 1404.75 g/mol. Its IUPAC name is N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound NameN-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
PubChem CID159194871
Molecular FormulaC80H99F6N13O3
Molecular Weight1404.75 g/mol
Exact Mass1403.79
IUPAC NameN-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CC(C)C)c1ccc(C2(c3nn[nH]n3)CCC2)cc1NC(=O)Cc1ccc(F)cc1F.O=C=Nc1ccc(F)cc1F.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc3ccc(F)cc3F)c2)CCC1
InChIInChI=1S/C27H34F2N6O.C27H33F2N3O.C19H29N3.C7H3F2NO/c1-17(2)15-35(16-18(3)4)24-9-7-20(27(10-5-11-27)26-31-33-34-32-26)13-23(24)30-25(36)12-19-6-8-21(28)14-22(19)29;1-18(2)16-32(17-19(3)4)25-10-8-21(27(30-5)11-6-12-27)14-24(25)31-26(33)13-20-7-9-22(28)15-23(20)29;1-14(2)12-22(13-15(3)4)18-8-7-16(11-17(18)20)19(21-5)9-6-10-19;8-5-1-2-7(10-4-11)6(9)3-5/h6-9,13-14,17-18H,5,10-12,15-16H2,1-4H3,(H,30,36)(H,31,32,33,34);7-10,14-15,18-19H,6,11-13,16-17H2,1-4H3,(H,31,33);7-8,11,14-15H,6,9-10,12-13,20H2,1-4H3;1-3H
InChIKeyKONOULLPULMILR-UHFFFAOYSA-N
XLogP18.43
TPSA186.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.75
LogP ≤ 518.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine with MolForge

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[4-[bis(2-methylpropyl)amino]-3-[(2-pyridin-3-ylacetyl)amino]phenyl]cyclobutane-1-carboxylic acid;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2-fluoro-4-methylphenyl)acetamide;1-[3-[[2-(4-methylfuran-2-yl)acetyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopentane-1-carboxylic acid
CID 159464689
4-(4-isocyanooxan-4-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
CID 153448566
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
CID 158980755
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
CID 160797418
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
CID 163956820
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
CID 158975465
N-(2-amino-4-hydroxyphenyl)-2-(2,4-difluorophenyl)acetamide
CID 107697659
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
N-[2-[cyclohexyl(2-methylpropyl)amino]-4-fluoro-5-[5-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 157309664

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (CID 159194871) is N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is CC(C)CN(CC(C)C)c1ccc(C2(c3nn[nH]n3)CCC2)cc1NC(=O)Cc1ccc(F)cc1F.O=C=Nc1ccc(F)cc1F.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)CCC1.[C-]#[N+]C1(c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc3ccc(F)cc3F)c2)CCC1.
What is the InChIKey of N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is KONOULLPULMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O.C27H33F2N3O.C19H29N3.C7H3F2NO/c1-17(2)15-35(16-18(3)4)24-9-7-20(27(10-5-11-27)26-31-33-34-32-26)13-23(24)30-25(36)12-19-6-8-21(28)14-22(19)29;1-18(2)16-32(17-19(3)4)25-10-8-21(27(30-5)11-6-12-27)14-24(25)31-26(33)13-20-7-9-22(28)15-23(20)29;1-14(2)12-22(13-15(3)4)18-8-7-16(11-17(18)20)19(21-5)9-6-10-19;8-5-1-2-7(10-4-11)6(9)3-5/h6-9,13-14,17-18H,5,10-12,15-16H2,1-4H3,(H,30,36)(H,31,32,33,34);7-10,14-15,18-19H,6,11-13,16-17H2,1-4H3,(H,31,33);7-8,11,14-15H,6,9-10,12-13,20H2,1-4H3;1-3H.
What are the key properties of N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 1404.75 g/mol, XLogP of 18.43, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-methylpropyl)amino]-5-(1-isocyanocyclobutyl)phenyl]-2-(2,4-difluorophenyl)acetamide;N-[2-[bis(2-methylpropyl)amino]-5-[1-(2H-tetrazol-5-yl)cyclobutyl]phenyl]-2-(2,4-difluorophenyl)acetamide;2,4-difluoro-1-isocyanatobenzene;4-(1-isocyanocyclobutyl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 159194871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).