6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide

C20H25F6N3O — CID 37319301

IUPAC6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H25F6N3O/c21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(30)13-5-6-17(27-12-13)29-7-3-1-2-4-8-29/h5-6,12,14-16H,1-4,7-11H2,(H,28,30)/t14-,15-/m0/s1
InChIKeyDKBJLIWYDAQICO-GJZGRUSLSA-N
MW437.43 g/mol
LogP5.10
Rot. Bonds3

About 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide

6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide (PubChem CID 37319301) has the molecular formula C20H25F6N3O and a molecular weight of 437.43 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
PubChem CID37319301
Molecular FormulaC20H25F6N3O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Name6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H25F6N3O/c21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(30)13-5-6-17(27-12-13)29-7-3-1-2-4-8-29/h5-6,12,14-16H,1-4,7-11H2,(H,28,30)/t14-,15-/m0/s1
InChIKeyDKBJLIWYDAQICO-GJZGRUSLSA-N
XLogP5.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide with MolForge

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Related Compounds

cis-(1S,3R)-3-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675336
N-[(3S,5R)-3,5-bis(trifluoromethyl)cyclohexyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 51956247
N-piperidin-4-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119386740
N-piperidin-3-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119425253
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
5-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]pyridine-2-carboxylic acid
CID 124702553
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
6-pyrrolidin-1-yl-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]pyridine-3-carboxamide
CID 95771822
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838
6-morpholin-4-yl-N-[(1R,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]pyridine-3-carboxamide
CID 39620759
6-(azetidin-1-yl)-N-[4-(pyridin-2-ylamino)cyclohexyl]pyridine-3-carboxamide
CID 136584132

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide (CID 37319301) is 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide is O=C(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide?
The InChIKey is DKBJLIWYDAQICO-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25F6N3O/c21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(30)13-5-6-17(27-12-13)29-7-3-1-2-4-8-29/h5-6,12,14-16H,1-4,7-11H2,(H,28,30)/t14-,15-/m0/s1.
What are the key properties of 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide?
6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[(3S,5S)-3,5-bis(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 37319301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).