(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide

C26H29F6N3O3 — CID 88948007

IUPAC(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@]1(NC(C)=O)CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C26H29F6N3O3/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)38-15-24(19-7-5-4-6-8-19)10-9-23(14-34-24,22(37)33-3)35-17(2)36/h4-8,11-13,16,34H,9-10,14-15H2,1-3H3,(H,33,37)(H,35,36)/t16?,23-,24-/m1/s1
InChIKeyOERPMCDTRCKBBI-CWXSLIKZSA-N
MW545.52 g/mol
LogP4.70
Rot. Bonds7

About (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide

(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide (PubChem CID 88948007) has the molecular formula C26H29F6N3O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
PubChem CID88948007
Molecular FormulaC26H29F6N3O3
Molecular Weight545.52 g/mol
Exact Mass545.21
IUPAC Name(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@]1(NC(C)=O)CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIInChI=1S/C26H29F6N3O3/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)38-15-24(19-7-5-4-6-8-19)10-9-23(14-34-24,22(37)33-3)35-17(2)36/h4-8,11-13,16,34H,9-10,14-15H2,1-3H3,(H,33,37)(H,35,36)/t16?,23-,24-/m1/s1
InChIKeyOERPMCDTRCKBBI-CWXSLIKZSA-N
XLogP4.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Rolapitant
CID 10311306
Rolapitant Hydrochloride
CID 16203739
Telmapitant
CID 10128485
1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-oxo-5-phenylpyrrolidin-3-yl)pyrrolidin-2-one
CID 9958115
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)urea
CID 10128131
N-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-oxo-5-phenylpyrrolidin-3-yl)propionamide
CID 10128322
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
(3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidine-3-carboxamide
CID 10217361
(3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidine-3-carboxamide
CID 10217362
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)cyclopropanecarboxamide
CID 10289302
N-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-oxo-5-phenylpyrrolidin-3-yl)acetamide
CID 10311126

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide (CID 88948007) is (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide is CNC(=O)[C@@]1(NC(C)=O)CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.
What is the InChIKey of (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide?
The InChIKey is OERPMCDTRCKBBI-CWXSLIKZSA-N. The full InChI is InChI=1S/C26H29F6N3O3/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)38-15-24(19-7-5-4-6-8-19)10-9-23(14-34-24,22(37)33-3)35-17(2)36/h4-8,11-13,16,34H,9-10,14-15H2,1-3H3,(H,33,37)(H,35,36)/t16?,23-,24-/m1/s1.
What are the key properties of (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide?
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 88948007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).