3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C32H28F4N2O2S — CID 144785925

IUPAC3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESCc1ccc(S(=O)N2C[C@@H]2CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H28F4N2O2S/c1-20-5-12-27(13-6-20)41(40)38-19-26(38)11-14-28-30(36)3-2-4-31(28)37-32(39)18-29(21-7-9-23(33)10-8-21)22-15-24(34)17-25(35)16-22/h2-10,12-13,15-17,26,29H,11,14,18-19H2,1H3,(H,37,39)/t26-,29?,38?,41?/m0/s1
InChIKeyCZARRZDGXBBAPW-LFPFJRIGSA-N
MW580.65 g/mol
LogP7.05
Rot. Bonds10

About 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 144785925) has the molecular formula C32H28F4N2O2S and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
PubChem CID144785925
Molecular FormulaC32H28F4N2O2S
Molecular Weight580.65 g/mol
Exact Mass580.18
IUPAC Name3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESCc1ccc(S(=O)N2C[C@@H]2CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H28F4N2O2S/c1-20-5-12-27(13-6-20)41(40)38-19-26(38)11-14-28-30(36)3-2-4-31(28)37-32(39)18-29(21-7-9-23(33)10-8-21)22-15-24(34)17-25(35)16-22/h2-10,12-13,15-17,26,29H,11,14,18-19H2,1H3,(H,37,39)/t26-,29?,38?,41?/m0/s1
InChIKeyCZARRZDGXBBAPW-LFPFJRIGSA-N
XLogP7.05
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methylphenyl)sulfanylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144781556
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 118356527
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 154927149
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 144917282
3-(3,5-difluorophenyl)-N-[2-[(3S)-4-(ethylamino)-3-[(4-methoxyphenyl)sulfonylamino]butyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 144785985
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163775
(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927213
(3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 122626143
N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
CID 144781481
tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
CID 140746431

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 144785925) is 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is Cc1ccc(S(=O)N2C[C@@H]2CCc2c(F)cccc2NC(=O)CC(c2ccc(F)cc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is CZARRZDGXBBAPW-LFPFJRIGSA-N. The full InChI is InChI=1S/C32H28F4N2O2S/c1-20-5-12-27(13-6-20)41(40)38-19-26(38)11-14-28-30(36)3-2-4-31(28)37-32(39)18-29(21-7-9-23(33)10-8-21)22-15-24(34)17-25(35)16-22/h2-10,12-13,15-17,26,29H,11,14,18-19H2,1H3,(H,37,39)/t26-,29?,38?,41?/m0/s1.
What are the key properties of 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 580.65 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 144785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).