[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone

C33H39F6NO — CID 162548986

IUPAC[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)C1(C(=O)[C@@H]2CCC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C33H39F6NO/c1-21(2)31(13-10-28(20-31)40-14-11-24(12-15-40)23-6-4-3-5-7-23)30(41)29-9-8-25(29)16-22-17-26(32(34,35)36)19-27(18-22)33(37,38)39/h3-7,17-19,21,24-25,28-29H,8-16,20H2,1-2H3/t25?,28?,29-,31?/m1/s1
InChIKeyKUSCHMZVRGMDLY-GHFGYLPWSA-N
MW579.67 g/mol
LogP8.94
Rot. Bonds7

About [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone

[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 162548986) has the molecular formula C33H39F6NO and a molecular weight of 579.67 g/mol. Its IUPAC name is [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
PubChem CID162548986
Molecular FormulaC33H39F6NO
Molecular Weight579.67 g/mol
Exact Mass579.29
IUPAC Name[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)C1(C(=O)[C@@H]2CCC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C33H39F6NO/c1-21(2)31(13-10-28(20-31)40-14-11-24(12-15-40)23-6-4-3-5-7-23)30(41)29-9-8-25(29)16-22-17-26(32(34,35)36)19-27(18-22)33(37,38)39/h3-7,17-19,21,24-25,28-29H,8-16,20H2,1-2H3/t25?,28?,29-,31?/m1/s1
InChIKeyKUSCHMZVRGMDLY-GHFGYLPWSA-N
XLogP8.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
3-(4-fluoro-4-phenylpiperidin-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59049928
N-[(3-chlorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
CID 10274899
benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 10101202
trans-(1S,3R)-3-[4-(2-amino-1,3-thiazol-5-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10053587
trans-(1S,3R)-3-[4-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 10326302
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
CID 58617150
[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 59703249
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
CID 87889157

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone (CID 162548986) is [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone is CC(C)C1(C(=O)[C@@H]2CCC2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is KUSCHMZVRGMDLY-GHFGYLPWSA-N. The full InChI is InChI=1S/C33H39F6NO/c1-21(2)31(13-10-28(20-31)40-14-11-24(12-15-40)23-6-4-3-5-7-23)30(41)29-9-8-25(29)16-22-17-26(32(34,35)36)19-27(18-22)33(37,38)39/h3-7,17-19,21,24-25,28-29H,8-16,20H2,1-2H3/t25?,28?,29-,31?/m1/s1.
What are the key properties of [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone?
[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 579.67 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 162548986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).