N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C30H31Cl3F3N3O4S — CID 133193671

IUPACN-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C30H31Cl3F3N3O4S/c1-29(2,3)37-28(41)26(15-19-8-6-5-7-9-19)38(17-20-10-12-22(31)24(33)14-20)27(40)18-39(44(4,42)43)25-16-21(30(34,35)36)11-13-23(25)32/h5-14,16,26H,15,17-18H2,1-4H3,(H,37,41)
InChIKeyMVBQMNVQVDBAFY-UHFFFAOYSA-N
MW693.02 g/mol
LogP6.99
Rot. Bonds10

About N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133193671) has the molecular formula C30H31Cl3F3N3O4S and a molecular weight of 693.02 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133193671
Molecular FormulaC30H31Cl3F3N3O4S
Molecular Weight693.02 g/mol
Exact Mass691.11
IUPAC NameN-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C30H31Cl3F3N3O4S/c1-29(2,3)37-28(41)26(15-19-8-6-5-7-9-19)38(17-20-10-12-22(31)24(33)14-20)27(40)18-39(44(4,42)43)25-16-21(30(34,35)36)11-13-23(25)32/h5-14,16,26H,15,17-18H2,1-4H3,(H,37,41)
InChIKeyMVBQMNVQVDBAFY-UHFFFAOYSA-N
XLogP6.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.02
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100692537
(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
N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259774
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535449
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193668
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101339
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193720
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098355
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193661
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638047
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639783
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193666

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133193671) is N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MVBQMNVQVDBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3F3N3O4S/c1-29(2,3)37-28(41)26(15-19-8-6-5-7-9-19)38(17-20-10-12-22(31)24(33)14-20)27(40)18-39(44(4,42)43)25-16-21(30(34,35)36)11-13-23(25)32/h5-14,16,26H,15,17-18H2,1-4H3,(H,37,41).
What are the key properties of N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 693.02 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).