N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide

C29H27BrClF2N3O5 — CID 52919349

IUPACN-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)c(C(=O)Nc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1
InChIInChI=1S/C29H27BrClF2N3O5/c1-29(11-2-12-41-29)28(39)34-15-17-3-9-23(31)21(13-17)26(37)36-20-8-10-24(40-16-25(32)33)22(14-20)27(38)35-19-6-4-18(30)5-7-19/h3-10,13-14,25H,2,11-12,15-16H2,1H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyFMUWAZHACNYLRQ-UHFFFAOYSA-N
MW650.90 g/mol
LogP6.44
Rot. Bonds10

About N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide

N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide (PubChem CID 52919349) has the molecular formula C29H27BrClF2N3O5 and a molecular weight of 650.90 g/mol. Its IUPAC name is N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
PubChem CID52919349
Molecular FormulaC29H27BrClF2N3O5
Molecular Weight650.90 g/mol
Exact Mass649.08
IUPAC NameN-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)c(C(=O)Nc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1
InChIInChI=1S/C29H27BrClF2N3O5/c1-29(11-2-12-41-29)28(39)34-15-17-3-9-23(31)21(13-17)26(37)36-20-8-10-24(40-16-25(32)33)22(14-20)27(38)35-19-6-4-18(30)5-7-19/h3-10,13-14,25H,2,11-12,15-16H2,1H3,(H,34,39)(H,35,38)(H,36,37)
InChIKeyFMUWAZHACNYLRQ-UHFFFAOYSA-N
XLogP6.44
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483259
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896909
CID 88958699
CID 88958699
CID 88958750
CID 88958750
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896828
N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483349
2-chloro-N-[3-[(6-chloro-1-benzothiophen-2-yl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 123385527

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide?
The IUPAC name of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide (CID 52919349) is N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide?
The canonical SMILES for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide is CC1(C(=O)NCc2ccc(Cl)c(C(=O)Nc3ccc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)c3)c2)CCCO1.
What is the InChIKey of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide?
The InChIKey is FMUWAZHACNYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClF2N3O5/c1-29(11-2-12-41-29)28(39)34-15-17-3-9-23(31)21(13-17)26(37)36-20-8-10-24(40-16-25(32)33)22(14-20)27(38)35-19-6-4-18(30)5-7-19/h3-10,13-14,25H,2,11-12,15-16H2,1H3,(H,34,39)(H,35,38)(H,36,37).
What are the key properties of N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide?
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide has a molecular weight of 650.90 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 52919349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).