(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide

C34H33F6N3O3 — CID 177411773

IUPAC(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide
SMILESCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N(C)[C@H](C(=O)N(C)C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C34H33F6N3O3/c1-32(2,3)30(31(46)43(6)25(20-13-9-7-10-14-20)21-15-11-8-12-16-21)42(5)27-26(28(44)29(27)45)41(4)24-18-22(33(35,36)37)17-23(19-24)34(38,39)40/h7-19,25,30H,1-6H3/t30-/m1/s1
InChIKeyWDUVBMHIYUNDFF-SSEXGKCCSA-N
MW645.64 g/mol
LogP7.19
Rot. Bonds8

About (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide

(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide (PubChem CID 177411773) has the molecular formula C34H33F6N3O3 and a molecular weight of 645.64 g/mol. Its IUPAC name is (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide
PubChem CID177411773
Molecular FormulaC34H33F6N3O3
Molecular Weight645.64 g/mol
Exact Mass645.24
IUPAC Name(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide
SMILESCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N(C)[C@H](C(=O)N(C)C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C34H33F6N3O3/c1-32(2,3)30(31(46)43(6)25(20-13-9-7-10-14-20)21-15-11-8-12-16-21)42(5)27-26(28(44)29(27)45)41(4)24-18-22(33(35,36)37)17-23(19-24)34(38,39)40/h7-19,25,30H,1-6H3/t30-/m1/s1
InChIKeyWDUVBMHIYUNDFF-SSEXGKCCSA-N
XLogP7.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid
CID 21310523
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314334
1-[[1,2-diphenyl-2-[N-sulfino-3,5-bis(trifluoromethyl)anilino]ethyl]-sulfinoamino]-3,5-bis(trifluoromethyl)benzene
CID 91407807
[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
CID 87787536
N-(1,1-diphenylpent-3-en-2-yl)-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 140983162
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
N-methyl-N-(2-phenyl-2-trimethylsilyloxyethyl)-3,5-bis(trifluoromethyl)benzamide
CID 526019
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
CID 135331948
[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid
CID 160892589

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide?
The IUPAC name of (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide (CID 177411773) is (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide.
What is the SMILES notation for (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide?
The canonical SMILES for (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide is CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N(C)[C@H](C(=O)N(C)C(c2ccccc2)c2ccccc2)C(C)(C)C)c(=O)c1=O.
What is the InChIKey of (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide?
The InChIKey is WDUVBMHIYUNDFF-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H33F6N3O3/c1-32(2,3)30(31(46)43(6)25(20-13-9-7-10-14-20)21-15-11-8-12-16-21)42(5)27-26(28(44)29(27)45)41(4)24-18-22(33(35,36)37)17-23(19-24)34(38,39)40/h7-19,25,30H,1-6H3/t30-/m1/s1.
What are the key properties of (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide?
(2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide has a molecular weight of 645.64 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-N,3,3-trimethyl-2-[methyl-[2-[N-methyl-3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]butanamide is sourced from PubChem (CID 177411773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).