2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide

C31H37F6N3O3 — CID 86606051

IUPAC2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCN(CC(=O)N(C)C)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F6N3O3/c1-20(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)43-27-11-14-40(18-26(27)21-7-5-4-6-8-21)29(42)22-9-12-39(13-10-22)19-28(41)38(2)3/h4-8,15-17,20,22,26-27H,9-14,18-19H2,1-3H3/t20-,26?,27+/m1/s1
InChIKeyPYJBHWZFSIBONE-MNDZQCTGSA-N
MW613.64 g/mol
LogP5.99
Rot. Bonds7

About 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 86606051) has the molecular formula C31H37F6N3O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID86606051
Molecular FormulaC31H37F6N3O3
Molecular Weight613.64 g/mol
Exact Mass613.27
IUPAC Name2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCN(CC(=O)N(C)C)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F6N3O3/c1-20(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)43-27-11-14-40(18-26(27)21-7-5-4-6-8-21)29(42)22-9-12-39(13-10-22)19-28(41)38(2)3/h4-8,15-17,20,22,26-27H,9-14,18-19H2,1-3H3/t20-,26?,27+/m1/s1
InChIKeyPYJBHWZFSIBONE-MNDZQCTGSA-N
XLogP5.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 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) is 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide is C[C@@H](O[C@H]1CCN(C(=O)C2CCN(CC(=O)N(C)C)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is PYJBHWZFSIBONE-MNDZQCTGSA-N. The full InChI is InChI=1S/C31H37F6N3O3/c1-20(23-15-24(30(32,33)34)17-25(16-23)31(35,36)37)43-27-11-14-40(18-26(27)21-7-5-4-6-8-21)29(42)22-9-12-39(13-10-22)19-28(41)38(2)3/h4-8,15-17,20,22,26-27H,9-14,18-19H2,1-3H3/t20-,26?,27+/m1/s1.
What are the key properties of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 613.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 86606051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).