N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide

C35H38F3N3O4S — CID 166644108

IUPACN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@@H]3COCC3CC3)cc2)cc1
InChIInChI=1S/C35H38F3N3O4S/c1-2-46(43,44)32-17-10-26(11-18-32)33(19-20-39)40-34(42)27-7-14-30(15-8-27)41-21-28(9-16-31(41)23-45-22-24-3-4-24)25-5-12-29(13-6-25)35(36,37)38/h5-8,10-15,17-18,24,28,31,33H,2-4,9,16,19,21-23H2,1H3,(H,40,42)/t28-,31-,33?/m1/s1
InChIKeyXBAFCDPMLOBWNC-PCMAOERTSA-N
MW653.77 g/mol
LogP7.06
Rot. Bonds12

About N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide

N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (PubChem CID 166644108) has the molecular formula C35H38F3N3O4S and a molecular weight of 653.77 g/mol. Its IUPAC name is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
PubChem CID166644108
Molecular FormulaC35H38F3N3O4S
Molecular Weight653.77 g/mol
Exact Mass653.25
IUPAC NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@@H]3COCC3CC3)cc2)cc1
InChIInChI=1S/C35H38F3N3O4S/c1-2-46(43,44)32-17-10-26(11-18-32)33(19-20-39)40-34(42)27-7-14-30(15-8-27)41-21-28(9-16-31(41)23-45-22-24-3-4-24)25-5-12-29(13-6-25)35(36,37)38/h5-8,10-15,17-18,24,28,31,33H,2-4,9,16,19,21-23H2,1H3,(H,40,42)/t28-,31-,33?/m1/s1
InChIKeyXBAFCDPMLOBWNC-PCMAOERTSA-N
XLogP7.06
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide (CID 166644108) is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)CC[C@@H]3COCC3CC3)cc2)cc1.
What is the InChIKey of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
The InChIKey is XBAFCDPMLOBWNC-PCMAOERTSA-N. The full InChI is InChI=1S/C35H38F3N3O4S/c1-2-46(43,44)32-17-10-26(11-18-32)33(19-20-39)40-34(42)27-7-14-30(15-8-27)41-21-28(9-16-31(41)23-45-22-24-3-4-24)25-5-12-29(13-6-25)35(36,37)38/h5-8,10-15,17-18,24,28,31,33H,2-4,9,16,19,21-23H2,1H3,(H,40,42)/t28-,31-,33?/m1/s1.
What are the key properties of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide?
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide has a molecular weight of 653.77 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 166644108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).