N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide

C30H27F2N3O5S — CID 175821517

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(-n3cc(Oc4ccccc4)cc3COC(F)F)cc2)cc1
InChIInChI=1S/C30H27F2N3O5S/c1-2-41(37,38)27-14-10-21(11-15-27)28(16-17-33)34-29(36)22-8-12-23(13-9-22)35-19-26(18-24(35)20-39-30(31)32)40-25-6-4-3-5-7-25/h3-15,18-19,28,30H,2,16,20H2,1H3,(H,34,36)/t28-/m0/s1
InChIKeyCJYZFPUMLAOROW-NDEPHWFRSA-N
MW579.63 g/mol
LogP6.19
Rot. Bonds12

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide (PubChem CID 175821517) has the molecular formula C30H27F2N3O5S and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide
PubChem CID175821517
Molecular FormulaC30H27F2N3O5S
Molecular Weight579.63 g/mol
Exact Mass579.16
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(-n3cc(Oc4ccccc4)cc3COC(F)F)cc2)cc1
InChIInChI=1S/C30H27F2N3O5S/c1-2-41(37,38)27-14-10-21(11-15-27)28(16-17-33)34-29(36)22-8-12-23(13-9-22)35-19-26(18-24(35)20-39-30(31)32)40-25-6-4-3-5-7-25/h3-15,18-19,28,30H,2,16,20H2,1H3,(H,34,36)/t28-/m0/s1
InChIKeyCJYZFPUMLAOROW-NDEPHWFRSA-N
XLogP6.19
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
benzyl N-[(3S,5S)-1-[4-[[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-5-(difluoromethoxymethyl)pyrrolidin-3-yl]carbamate
CID 166644355
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(5R)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]benzamide
CID 166650302
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-1,3-thiazinan-3-yl]benzamide
CID 166650401
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571473
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-4-[(4,4-difluorocyclohexyl)methyl-methylamino]-2-(difluoromethoxymethyl)pyrrolidin-1-yl]benzamide
CID 166650281
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
CID 175161810
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-fluorobenzamide
CID 166644274
2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
CID 156578460

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide (CID 175821517) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(-n3cc(Oc4ccccc4)cc3COC(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide?
The InChIKey is CJYZFPUMLAOROW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27F2N3O5S/c1-2-41(37,38)27-14-10-21(11-15-27)28(16-17-33)34-29(36)22-8-12-23(13-9-22)35-19-26(18-24(35)20-39-30(31)32)40-25-6-4-3-5-7-25/h3-15,18-19,28,30H,2,16,20H2,1H3,(H,34,36)/t28-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide has a molecular weight of 579.63 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide is sourced from PubChem (CID 175821517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).