4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

C29H33F3N4 — CID 146829053

IUPAC4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccncc4)ccn3)C2)cc1
InChIInChI=1S/C29H33F3N4/c30-29(31,32)25-7-9-26(10-8-25)36-17-3-4-21(20-36)18-24-5-1-2-6-27(24)35-28-19-23(13-16-34-28)22-11-14-33-15-12-22/h7-16,19,21,24,27H,1-6,17-18,20H2,(H,34,35)/t21-,24+,27-/m1/s1
InChIKeySDQKVRNWHCORAC-SSEPRJSISA-N
MW494.61 g/mol
LogP7.44
Rot. Bonds6

About 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (PubChem CID 146829053) has the molecular formula C29H33F3N4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

Molecular Properties

Compound Name4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
PubChem CID146829053
Molecular FormulaC29H33F3N4
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccncc4)ccn3)C2)cc1
InChIInChI=1S/C29H33F3N4/c30-29(31,32)25-7-9-26(10-8-25)36-17-3-4-21(20-36)18-24-5-1-2-6-27(24)35-28-19-23(13-16-34-28)22-11-14-33-15-12-22/h7-16,19,21,24,27H,1-6,17-18,20H2,(H,34,35)/t21-,24+,27-/m1/s1
InChIKeySDQKVRNWHCORAC-SSEPRJSISA-N
XLogP7.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 158055483
(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
CID 159463248
4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 147588038
trans-(1R,2R)-2-N-[4-[3-(dimethylamino)phenyl]-2-pyridinyl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 71233169
N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 160661961
2-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol
CID 148602287
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyridine-4-carboxylic acid
CID 78043391
4-bromo-N-[(1R,2S)-2-[[(3R)-1-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 149329545
N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 71233152
(1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
CID 144513401
3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 160513409
N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 159189875

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The IUPAC name of 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (CID 146829053) is 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.
What is the SMILES notation for 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The canonical SMILES for 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is FC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4ccncc4)ccn3)C2)cc1.
What is the InChIKey of 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
The InChIKey is SDQKVRNWHCORAC-SSEPRJSISA-N. The full InChI is InChI=1S/C29H33F3N4/c30-29(31,32)25-7-9-26(10-8-25)36-17-3-4-21(20-36)18-24-5-1-2-6-27(24)35-28-19-23(13-16-34-28)22-11-14-33-15-12-22/h7-16,19,21,24,27H,1-6,17-18,20H2,(H,34,35)/t21-,24+,27-/m1/s1.
What are the key properties of 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?
4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine has a molecular weight of 494.61 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 146829053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).