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

C27H35F2N3O4S — CID 10174865

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C(F)F)c2ccccc2)CC1
InChIInChI=1S/C27H35F2N3O4S/c1-3-32(25(33)19-20-9-11-23(12-10-20)37(2,35)36)22-13-16-31(17-14-22)18-15-24(30-27(34)26(28)29)21-7-5-4-6-8-21/h4-12,22,24,26H,3,13-19H2,1-2H3,(H,30,34)/t24-/m0/s1
InChIKeyDWPYNIXYFRPCQT-DEOSSOPVSA-N
MW535.66 g/mol
LogP3.46
Rot. Bonds11

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

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide (PubChem CID 10174865) has the molecular formula C27H35F2N3O4S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide
PubChem CID10174865
Molecular FormulaC27H35F2N3O4S
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C(F)F)c2ccccc2)CC1
InChIInChI=1S/C27H35F2N3O4S/c1-3-32(25(33)19-20-9-11-23(12-10-20)37(2,35)36)22-13-16-31(17-14-22)18-15-24(30-27(34)26(28)29)21-7-5-4-6-8-21/h4-12,22,24,26H,3,13-19H2,1-2H3,(H,30,34)/t24-/m0/s1
InChIKeyDWPYNIXYFRPCQT-DEOSSOPVSA-N
XLogP3.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.46
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]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide (CID 10174865) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C(F)F)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide?
The InChIKey is DWPYNIXYFRPCQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35F2N3O4S/c1-3-32(25(33)19-20-9-11-23(12-10-20)37(2,35)36)22-13-16-31(17-14-22)18-15-24(30-27(34)26(28)29)21-7-5-4-6-8-21/h4-12,22,24,26H,3,13-19H2,1-2H3,(H,30,34)/t24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2,2-difluoroacetamide has a molecular weight of 535.66 g/mol, XLogP of 3.46, 11 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]-2,2-difluoroacetamide is sourced from PubChem (CID 10174865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).