8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H31ClF3N5O2 — CID 66798822

IUPAC8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-38(22-11-15-39(16-12-22)23-9-13-35-14-10-23)28(40)20-6-5-19-3-2-4-26(24(19)17-20)36-29(41)37-27-18-21(30(32,33)34)7-8-25(27)31/h5-10,13-14,17-18,22,26H,2-4,11-12,15-16H2,1H3,(H2,36,37,41)
InChIKeyCPWNEOPJXDZHGT-UHFFFAOYSA-N
MW586.06 g/mol
LogP6.69
Rot. Bonds5

About 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 66798822) has the molecular formula C30H31ClF3N5O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID66798822
Molecular FormulaC30H31ClF3N5O2
Molecular Weight586.06 g/mol
Exact Mass585.21
IUPAC Name8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H31ClF3N5O2/c1-38(22-11-15-39(16-12-22)23-9-13-35-14-10-23)28(40)20-6-5-19-3-2-4-26(24(19)17-20)36-29(41)37-27-18-21(30(32,33)34)7-8-25(27)31/h5-10,13-14,17-18,22,26H,2-4,11-12,15-16H2,1H3,(H2,36,37,41)
InChIKeyCPWNEOPJXDZHGT-UHFFFAOYSA-N
XLogP6.69
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546753
(4S)-1-[(5-chloro-3-fluoro-2-methyl-4-pyridinyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546896
4-[5-[(3-chlorophenyl)carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526071
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
4-[5-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526074
1-[[(3-Chlorophenyl)amino]carbonyl]-4-[4-[[7-(trifluoromethyl)-4-quinolinyl]amino]benzoyl]piperazine
CID 13544859
5-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide
CID 168265135
N-[2,4-dichloro-3-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 11156106
N-[2-[1-(4-chlorophenyl)ethylamino]-4-pyridinyl]-N-[(4-fluorophenyl)methyl]naphthalene-2-carboxamide
CID 11306782
[4-(4-Chloro-3-methylphenyl)piperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20393883
N-[3-[7-[2-(carbamoylamino)ethyl]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24953118
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 24954169

Frequently Asked Questions

What is the IUPAC name of 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 66798822) is 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CCC2)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CPWNEOPJXDZHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O2/c1-38(22-11-15-39(16-12-22)23-9-13-35-14-10-23)28(40)20-6-5-19-3-2-4-26(24(19)17-20)36-29(41)37-27-18-21(30(32,33)34)7-8-25(27)31/h5-10,13-14,17-18,22,26H,2-4,11-12,15-16H2,1H3,(H2,36,37,41).
What are the key properties of 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 586.06 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66798822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).