2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35F2N3O4S — CID 133262485

IUPAC2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H35F2N3O4S/c1-24(2)37-34(41)32(21-26-9-5-4-6-10-26)38(22-27-11-7-8-12-31(27)36)33(40)23-39(29-17-13-25(3)14-18-29)44(42,43)30-19-15-28(35)16-20-30/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyDZLXPVLCLHSDJV-UHFFFAOYSA-N
MW619.73 g/mol
LogP5.63
Rot. Bonds12

About 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133262485) has the molecular formula C34H35F2N3O4S and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133262485
Molecular FormulaC34H35F2N3O4S
Molecular Weight619.73 g/mol
Exact Mass619.23
IUPAC Name2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H35F2N3O4S/c1-24(2)37-34(41)32(21-26-9-5-4-6-10-26)38(22-27-11-7-8-12-31(27)36)33(40)23-39(29-17-13-25(3)14-18-29)44(42,43)30-19-15-28(35)16-20-30/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyDZLXPVLCLHSDJV-UHFFFAOYSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100509868
(2R)-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072951
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125091727
(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110687
(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076773
2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257006
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256710
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125094843
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531208
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076895
2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194334
(2R)-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125070933

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133262485) is 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is DZLXPVLCLHSDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O4S/c1-24(2)37-34(41)32(21-26-9-5-4-6-10-26)38(22-27-11-7-8-12-31(27)36)33(40)23-39(29-17-13-25(3)14-18-29)44(42,43)30-19-15-28(35)16-20-30/h4-20,24,32H,21-23H2,1-3H3,(H,37,41).
What are the key properties of 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 619.73 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).