[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol

C27H31ClF3N3O2 — CID 143612455

IUPAC[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol
SMILESCCC1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nc(CO)co2)CC(Cc2ccccc2)N1C
InChIInChI=1S/C27H31ClF3N3O2/c1-3-23-13-25(14-24(33(23)2)11-18-7-5-4-6-8-18)34(26-32-22(16-35)17-36-26)15-19-9-20(27(29,30)31)12-21(28)10-19/h4-10,12,17,23-25,35H,3,11,13-16H2,1-2H3/t23?,24?,25-/m0/s1
InChIKeyLRKQQKZLVPTPNO-STEQJIOHSA-N
MW522.01 g/mol
LogP6.33
Rot. Bonds8

About [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol

[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol (PubChem CID 143612455) has the molecular formula C27H31ClF3N3O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol
PubChem CID143612455
Molecular FormulaC27H31ClF3N3O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol
SMILESCCC1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nc(CO)co2)CC(Cc2ccccc2)N1C
InChIInChI=1S/C27H31ClF3N3O2/c1-3-23-13-25(14-24(33(23)2)11-18-7-5-4-6-8-18)34(26-32-22(16-35)17-36-26)15-19-9-20(27(29,30)31)12-21(28)10-19/h4-10,12,17,23-25,35H,3,11,13-16H2,1-2H3/t23?,24?,25-/m0/s1
InChIKeyLRKQQKZLVPTPNO-STEQJIOHSA-N
XLogP6.33
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 71137840
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
2-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethyl-1-methylpiperidin-4-amine
CID 143612420
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
CID 151091940
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
CID 88537964
CID 88537964
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87152429
4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 134575029
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
CID 162554890

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol (CID 143612455) is [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol is CCC1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nc(CO)co2)CC(Cc2ccccc2)N1C.
What is the InChIKey of [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol?
The InChIKey is LRKQQKZLVPTPNO-STEQJIOHSA-N. The full InChI is InChI=1S/C27H31ClF3N3O2/c1-3-23-13-25(14-24(33(23)2)11-18-7-5-4-6-8-18)34(26-32-22(16-35)17-36-26)15-19-9-20(27(29,30)31)12-21(28)10-19/h4-10,12,17,23-25,35H,3,11,13-16H2,1-2H3/t23?,24?,25-/m0/s1.
What are the key properties of [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol?
[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol has a molecular weight of 522.01 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 143612455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).