(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide

C23H28F3N3O3 — CID 57402689

IUPAC(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H28F3N3O3/c1-3-27-22(30)29-12-11-20(19(15-29)16-7-5-4-6-8-16)28-14-17-13-18(32-23(24,25)26)9-10-21(17)31-2/h4-10,13,19-20,28H,3,11-12,14-15H2,1-2H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyHIHKWWMEJLAOLH-PMACEKPBSA-N
MW451.49 g/mol
LogP4.27
Rot. Bonds7

About (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide

(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide (PubChem CID 57402689) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide
PubChem CID57402689
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H28F3N3O3/c1-3-27-22(30)29-12-11-20(19(15-29)16-7-5-4-6-8-16)28-14-17-13-18(32-23(24,25)26)9-10-21(17)31-2/h4-10,13,19-20,28H,3,11-12,14-15H2,1-2H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyHIHKWWMEJLAOLH-PMACEKPBSA-N
XLogP4.27
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide with MolForge

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Related Compounds

CP-122721
CID 9821217
1-(2-(2-(Difluoromethoxy)phenyl)-1-phenylethyl)piperazine (enantiomeric mix)
CID 46890395
(2,5-Dimethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 9967131
(2-Ethoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10111225
(2-Isopropoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10272852
1-[1-(3-Methoxy-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10547607
N-(2-methoxy-5-(trifluoromethoxy)benzyl)-1-phenyl-8-aza-bicyclo[3.2.1]octan-2-amine
CID 44407325
CP-122721 dihydrochloride
CID 90664465
2-[[(2-Phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenol
CID 9929090
1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400914
methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride
CID 57402687
Unii-J41vun24GM
CID 44327794

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide?
The IUPAC name of (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide (CID 57402689) is (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide is CCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide?
The InChIKey is HIHKWWMEJLAOLH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-3-27-22(30)29-12-11-20(19(15-29)16-7-5-4-6-8-16)28-14-17-13-18(32-23(24,25)26)9-10-21(17)31-2/h4-10,13,19-20,28H,3,11-12,14-15H2,1-2H3,(H,27,30)/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide?
(3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-ethyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 57402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).