N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide

C25H27F3N2O — CID 167388592

IUPACN-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide
SMILESC[C@@H]1CC[C@H](C)CC(NC(=O)c2ccc3ccn(-c4ccc(C(F)(F)F)cc4)c3c2)C1
InChIInChI=1S/C25H27F3N2O/c1-16-3-4-17(2)14-21(13-16)29-24(31)19-6-5-18-11-12-30(23(18)15-19)22-9-7-20(8-10-22)25(26,27)28/h5-12,15-17,21H,3-4,13-14H2,1-2H3,(H,29,31)/t16-,17+,21?
InChIKeyJFEXALDQZDGZRM-QRTHJKPMSA-N
MW428.50 g/mol
LogP6.59
Rot. Bonds3

About N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide

N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide (PubChem CID 167388592) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide
PubChem CID167388592
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide
SMILESC[C@@H]1CC[C@H](C)CC(NC(=O)c2ccc3ccn(-c4ccc(C(F)(F)F)cc4)c3c2)C1
InChIInChI=1S/C25H27F3N2O/c1-16-3-4-17(2)14-21(13-16)29-24(31)19-6-5-18-11-12-30(23(18)15-19)22-9-7-20(8-10-22)25(26,27)28/h5-12,15-17,21H,3-4,13-14H2,1-2H3,(H,29,31)/t16-,17+,21?
InChIKeyJFEXALDQZDGZRM-QRTHJKPMSA-N
XLogP6.59
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-amino-N-(4-methylcyclohexyl)-3-(trifluoromethyl)benzamide
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N-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558531
N-(3-methylcyclohexyl)-4-[4-[(3-methylcyclohexyl)carbamoyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide?
The IUPAC name of N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide (CID 167388592) is N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide.
What is the SMILES notation for N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide?
The canonical SMILES for N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide is C[C@@H]1CC[C@H](C)CC(NC(=O)c2ccc3ccn(-c4ccc(C(F)(F)F)cc4)c3c2)C1.
What is the InChIKey of N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide?
The InChIKey is JFEXALDQZDGZRM-QRTHJKPMSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-16-3-4-17(2)14-21(13-16)29-24(31)19-6-5-18-11-12-30(23(18)15-19)22-9-7-20(8-10-22)25(26,27)28/h5-12,15-17,21H,3-4,13-14H2,1-2H3,(H,29,31)/t16-,17+,21?.
What are the key properties of N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide?
N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-3,6-dimethylcycloheptyl]-1-[4-(trifluoromethyl)phenyl]indole-6-carboxamide is sourced from PubChem (CID 167388592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).