N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide

C31H39F3N2O3 — CID 69350904

IUPACN-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(C(=O)N2CC[C@H](O[C@H](C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C31H39F3N2O3/c1-4-29(37)35-26-12-10-23(11-13-26)30(38)36-15-14-28(27(19-36)22-8-6-5-7-9-22)39-21(3)24-16-20(2)17-25(18-24)31(32,33)34/h5-9,16-18,21,23,26-28H,4,10-15,19H2,1-3H3,(H,35,37)/t21-,23?,26?,27+,28+/m1/s1
InChIKeyVKJOSNJBXIKSKG-FEOQZRFQSA-N
MW544.66 g/mol
LogP6.56
Rot. Bonds7

About N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide

N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide (PubChem CID 69350904) has the molecular formula C31H39F3N2O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
PubChem CID69350904
Molecular FormulaC31H39F3N2O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC NameN-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(C(=O)N2CC[C@H](O[C@H](C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C31H39F3N2O3/c1-4-29(37)35-26-12-10-23(11-13-26)30(38)36-15-14-28(27(19-36)22-8-6-5-7-9-22)39-21(3)24-16-20(2)17-25(18-24)31(32,33)34/h5-9,16-18,21,23,26-28H,4,10-15,19H2,1-3H3,(H,35,37)/t21-,23?,26?,27+,28+/m1/s1
InChIKeyVKJOSNJBXIKSKG-FEOQZRFQSA-N
XLogP6.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87795743
tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
N-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetamide
CID 91186990
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
CID 87795344
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
CID 87795141
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
CID 86606041
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 86606051
N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
CID 87795238
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one
CID 86606049
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide (CID 69350904) is N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(C(=O)N2CC[C@H](O[C@H](C)c3cc(C)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide?
The InChIKey is VKJOSNJBXIKSKG-FEOQZRFQSA-N. The full InChI is InChI=1S/C31H39F3N2O3/c1-4-29(37)35-26-12-10-23(11-13-26)30(38)36-15-14-28(27(19-36)22-8-6-5-7-9-22)39-21(3)24-16-20(2)17-25(18-24)31(32,33)34/h5-9,16-18,21,23,26-28H,4,10-15,19H2,1-3H3,(H,35,37)/t21-,23?,26?,27+,28+/m1/s1.
What are the key properties of N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide?
N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide has a molecular weight of 544.66 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide is sourced from PubChem (CID 69350904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).