N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C43H55F3N4O2 — CID 21047188

IUPACN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C43H55F3N4O2/c1-29-23-37-38(42(6,7)16-15-41(37,4)5)26-32(29)25-36-13-14-39(52-36)40(51)49(18-10-17-48-21-19-47(8)20-22-48)28-33-24-30(2)50(31(33)3)35-12-9-11-34(27-35)43(44,45)46/h9,11-14,23-24,26-27H,10,15-22,25,28H2,1-8H3
InChIKeyJERYZOHMOMQWLU-UHFFFAOYSA-N
MW716.93 g/mol
LogP9.23
Rot. Bonds10

About N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047188) has the molecular formula C43H55F3N4O2 and a molecular weight of 716.93 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047188
Molecular FormulaC43H55F3N4O2
Molecular Weight716.93 g/mol
Exact Mass716.43
IUPAC NameN-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C43H55F3N4O2/c1-29-23-37-38(42(6,7)16-15-41(37,4)5)26-32(29)25-36-13-14-39(52-36)40(51)49(18-10-17-48-21-19-47(8)20-22-48)28-33-24-30(2)50(31(33)3)35-12-9-11-34(27-35)43(44,45)46/h9,11-14,23-24,26-27H,10,15-22,25,28H2,1-8H3
InChIKeyJERYZOHMOMQWLU-UHFFFAOYSA-N
XLogP9.23
TPSA44.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047542
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]furan-2-carboxamide
CID 21045786
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045842
N-(3-morpholin-4-ylpropyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047764
ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
CID 21046510
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206
N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046778
N'-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbohydrazide
CID 142842005
1-methyl-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]piperazine
CID 170862597
(3-methylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045568
1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
CID 1277305

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047188) is N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is JERYZOHMOMQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F3N4O2/c1-29-23-37-38(42(6,7)16-15-41(37,4)5)26-32(29)25-36-13-14-39(52-36)40(51)49(18-10-17-48-21-19-47(8)20-22-48)28-33-24-30(2)50(31(33)3)35-12-9-11-34(27-35)43(44,45)46/h9,11-14,23-24,26-27H,10,15-22,25,28H2,1-8H3.
What are the key properties of N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 716.93 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).