N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide

C30H35F6N3O3 — CID 87795238

IUPACN-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC(=O)N2CCC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C30H35F6N3O3/c1-19(22-14-23(29(31,32)33)16-24(15-22)30(34,35)36)42-27-10-13-39(17-26(27)21-6-4-3-5-7-21)28(41)18-38-11-8-25(9-12-38)37-20(2)40/h3-7,14-16,19,25-27H,8-13,17-18H2,1-2H3,(H,37,40)
InChIKeyOVZPFMYFDVWYDB-UHFFFAOYSA-N
MW599.62 g/mol
LogP5.79
Rot. Bonds7

About N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide

N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide (PubChem CID 87795238) has the molecular formula C30H35F6N3O3 and a molecular weight of 599.62 g/mol. Its IUPAC name is N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
PubChem CID87795238
Molecular FormulaC30H35F6N3O3
Molecular Weight599.62 g/mol
Exact Mass599.26
IUPAC NameN-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CC(=O)N2CCC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1
InChIInChI=1S/C30H35F6N3O3/c1-19(22-14-23(29(31,32)33)16-24(15-22)30(34,35)36)42-27-10-13-39(17-26(27)21-6-4-3-5-7-21)28(41)18-38-11-8-25(9-12-38)37-20(2)40/h3-7,14-16,19,25-27H,8-13,17-18H2,1-2H3,(H,37,40)
InChIKeyOVZPFMYFDVWYDB-UHFFFAOYSA-N
XLogP5.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]acetic acid
CID 87795141
[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87795743
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
tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate
CID 91340415
tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
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
(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
N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
CID 69350904
1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one
CID 87795609
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide (CID 87795238) is N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(CC(=O)N2CCC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1.
What is the InChIKey of N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide?
The InChIKey is OVZPFMYFDVWYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N3O3/c1-19(22-14-23(29(31,32)33)16-24(15-22)30(34,35)36)42-27-10-13-39(17-26(27)21-6-4-3-5-7-21)28(41)18-38-11-8-25(9-12-38)37-20(2)40/h3-7,14-16,19,25-27H,8-13,17-18H2,1-2H3,(H,37,40).
What are the key properties of N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide?
N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide has a molecular weight of 599.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 87795238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).