N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C34H31F3N2O5S — CID 3938225

IUPACN-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C34H31F3N2O5S/c1-42-27-18-24(19-28(43-2)30(27)44-3)32(41)39-26(20-45-33(39)23-14-16-25(17-15-23)34(35,36)37)31(40)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,38,40)
InChIKeyMNCORSDGSPIDEP-UHFFFAOYSA-N
MW636.69 g/mol
LogP6.89
Rot. Bonds9

About N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3938225) has the molecular formula C34H31F3N2O5S and a molecular weight of 636.69 g/mol. Its IUPAC name is N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3938225
Molecular FormulaC34H31F3N2O5S
Molecular Weight636.69 g/mol
Exact Mass636.19
IUPAC NameN-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C34H31F3N2O5S/c1-42-27-18-24(19-28(43-2)30(27)44-3)32(41)39-26(20-45-33(39)23-14-16-25(17-15-23)34(35,36)37)31(40)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,38,40)
InChIKeyMNCORSDGSPIDEP-UHFFFAOYSA-N
XLogP6.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 3938225) is N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1cc(C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CSC2c2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is MNCORSDGSPIDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O5S/c1-42-27-18-24(19-28(43-2)30(27)44-3)32(41)39-26(20-45-33(39)23-14-16-25(17-15-23)34(35,36)37)31(40)38-29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26,29,33H,20H2,1-3H3,(H,38,40).
What are the key properties of N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 636.69 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3938225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).