2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H33ClF3N3O4S — CID 133226875

IUPAC2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C30H33ClF3N3O4S/c1-4-21(2)35-29(39)27(17-22-11-7-5-8-12-22)36(19-23-13-9-6-10-14-23)28(38)20-37(42(3,40)41)24-15-16-26(31)25(18-24)30(32,33)34/h5-16,18,21,27H,4,17,19-20H2,1-3H3,(H,35,39)
InChIKeyABUSUJYOYXVOGJ-UHFFFAOYSA-N
MW624.13 g/mol
LogP5.68
Rot. Bonds12

About 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226875) has the molecular formula C30H33ClF3N3O4S and a molecular weight of 624.13 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133226875
Molecular FormulaC30H33ClF3N3O4S
Molecular Weight624.13 g/mol
Exact Mass623.18
IUPAC Name2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C30H33ClF3N3O4S/c1-4-21(2)35-29(39)27(17-22-11-7-5-8-12-22)36(19-23-13-9-6-10-14-23)28(38)20-37(42(3,40)41)24-15-16-26(31)25(18-24)30(32,33)34/h5-16,18,21,27H,4,17,19-20H2,1-3H3,(H,35,39)
InChIKeyABUSUJYOYXVOGJ-UHFFFAOYSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.13
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125093402
(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106446
2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228560
(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125105779
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110012
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226843
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107620
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125104818
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227466
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542290
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260032
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101518

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133226875) is 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is ABUSUJYOYXVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4S/c1-4-21(2)35-29(39)27(17-22-11-7-5-8-12-22)36(19-23-13-9-6-10-14-23)28(38)20-37(42(3,40)41)24-15-16-26(31)25(18-24)30(32,33)34/h5-16,18,21,27H,4,17,19-20H2,1-3H3,(H,35,39).
What are the key properties of 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 624.13 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).