(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide

C23H25F6N3O2 — CID 88948027

IUPAC(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@@](N)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-20(31,12-32-21)19(30)33/h2-6,9-11,14,32H,7-8,12-13,31H2,1H3,(H2,30,33)/t14?,20-,21+/m0/s1
InChIKeyMBGNDCRJNOYUGB-WCWOBGJUSA-N
MW489.46 g/mol
LogP4.26
Rot. Bonds6

About (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide

(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide (PubChem CID 88948027) has the molecular formula C23H25F6N3O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
PubChem CID88948027
Molecular FormulaC23H25F6N3O2
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@@](N)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-20(31,12-32-21)19(30)33/h2-6,9-11,14,32H,7-8,12-13,31H2,1H3,(H2,30,33)/t14?,20-,21+/m0/s1
InChIKeyMBGNDCRJNOYUGB-WCWOBGJUSA-N
XLogP4.26
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-hydroxy-6-phenylpiperidine-3-carboxamide
CID 88916239
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide;1-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidin-3-yl]-2-hydroxyethanone
CID 160527172
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
CID 89216973
N-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
CID 88916455
(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
CID 58723334
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
CID 169429848

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide (CID 88948027) is (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide is CC(OC[C@@]1(c2ccccc2)CC[C@@](N)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide?
The InChIKey is MBGNDCRJNOYUGB-WCWOBGJUSA-N. The full InChI is InChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-20(31,12-32-21)19(30)33/h2-6,9-11,14,32H,7-8,12-13,31H2,1H3,(H2,30,33)/t14?,20-,21+/m0/s1.
What are the key properties of (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide?
(3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-amino-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 88948027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).