N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C25H30ClF4N3O4S — CID 132745711

IUPACN-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30ClF4N3O4S/c1-5-16(3)31-24(35)21(6-2)32(14-17-7-10-19(27)11-8-17)23(34)15-33(38(4,36)37)22-13-18(25(28,29)30)9-12-20(22)26/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,31,35)
InChIKeyFFJKWDKFAMMQJW-UHFFFAOYSA-N
MW580.04 g/mol
LogP4.99
Rot. Bonds11

About N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132745711) has the molecular formula C25H30ClF4N3O4S and a molecular weight of 580.04 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132745711
Molecular FormulaC25H30ClF4N3O4S
Molecular Weight580.04 g/mol
Exact Mass579.16
IUPAC NameN-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30ClF4N3O4S/c1-5-16(3)31-24(35)21(6-2)32(14-17-7-10-19(27)11-8-17)23(34)15-33(38(4,36)37)22-13-18(25(28,29)30)9-12-20(22)26/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,31,35)
InChIKeyFFJKWDKFAMMQJW-UHFFFAOYSA-N
XLogP4.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.04
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125098927
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100565431
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100561927
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 125106418
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125100347
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658860
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132737280
N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259774
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125091766
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684967
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100702801
(2R)-2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100539346

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 132745711) is N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is FFJKWDKFAMMQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF4N3O4S/c1-5-16(3)31-24(35)21(6-2)32(14-17-7-10-19(27)11-8-17)23(34)15-33(38(4,36)37)22-13-18(25(28,29)30)9-12-20(22)26/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,31,35).
What are the key properties of N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 580.04 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132745711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).