N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide

C29H38F3N3O4S — CID 10196946

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)CCC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C29H38F3N3O4S/c1-3-35(28(37)21-22-9-11-25(12-10-22)40(2,38)39)24-14-18-34(19-15-24)20-16-26(23-7-5-4-6-8-23)33-27(36)13-17-29(30,31)32/h4-12,24,26H,3,13-21H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyMUDDJXYVTMUTOE-SANMLTNESA-N
MW581.70 g/mol
LogP4.54
Rot. Bonds12

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide (PubChem CID 10196946) has the molecular formula C29H38F3N3O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide
PubChem CID10196946
Molecular FormulaC29H38F3N3O4S
Molecular Weight581.70 g/mol
Exact Mass581.25
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)CCC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C29H38F3N3O4S/c1-3-35(28(37)21-22-9-11-25(12-10-22)40(2,38)39)24-14-18-34(19-15-24)20-16-26(23-7-5-4-6-8-23)33-27(36)13-17-29(30,31)32/h4-12,24,26H,3,13-21H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyMUDDJXYVTMUTOE-SANMLTNESA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-5672
CID 16007088
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-ethyl-N-[1-[3-(4-methylpiperazin-1-yl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011719
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
(4R,5R)-5-Amino-1-(4-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16202787
N-((1S)-3-(4-(N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590681
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403932

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide (CID 10196946) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)CCC(F)(F)F)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide?
The InChIKey is MUDDJXYVTMUTOE-SANMLTNESA-N. The full InChI is InChI=1S/C29H38F3N3O4S/c1-3-35(28(37)21-22-9-11-25(12-10-22)40(2,38)39)24-14-18-34(19-15-24)20-16-26(23-7-5-4-6-8-23)33-27(36)13-17-29(30,31)32/h4-12,24,26H,3,13-21H2,1-2H3,(H,33,36)/t26-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide has a molecular weight of 581.70 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 10196946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).