benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate

C29H24ClF4N5O3S — CID 91191270

IUPACbenzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
SMILESCN(c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H24ClF4N5O3S/c1-38(20-13-19(14-20)37-28(41)42-16-17-6-3-2-4-7-17)25-22(30)12-18(15-36-25)26(40)39(27-35-10-11-43-27)23-9-5-8-21(24(23)31)29(32,33)34/h2-12,15,19-20H,13-14,16H2,1H3,(H,37,41)
InChIKeyTWGVZTNDJYIMDR-UHFFFAOYSA-N
MW634.06 g/mol
LogP7.22
Rot. Bonds8

About benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate

benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate (PubChem CID 91191270) has the molecular formula C29H24ClF4N5O3S and a molecular weight of 634.06 g/mol. Its IUPAC name is benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
PubChem CID91191270
Molecular FormulaC29H24ClF4N5O3S
Molecular Weight634.06 g/mol
Exact Mass633.12
IUPAC Namebenzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
SMILESCN(c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H24ClF4N5O3S/c1-38(20-13-19(14-20)37-28(41)42-16-17-6-3-2-4-7-17)25-22(30)12-18(15-36-25)26(40)39(27-35-10-11-43-27)23-9-5-8-21(24(23)31)29(32,33)34/h2-12,15,19-20H,13-14,16H2,1H3,(H,37,41)
InChIKeyTWGVZTNDJYIMDR-UHFFFAOYSA-N
XLogP7.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11964953, Example 256
CID 167523970
US20250145606, Example 47
CID 176306571
US20250145606, Example 202
CID 176306838
benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]-methylamino]cyclobutyl]carbamate
CID 15949910
Benzyl (1-(5-((5-chloro-4-(trifluoromethyl)pyridin-2-yl)carbamoyl)thiazol-2-yl)ethyl)carbamate
CID 57537797
benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate
CID 57538083
benzyl N-[[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 57538258
N-[(6-chloro-3-pyridinyl)methyl]-2-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 89509419
3-[[3-Chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid
CID 90778534
benzyl N-[5-[4-amino-2-(4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
CID 167523969
benzyl N-[5-[4-amino-2-(N-[(2R)-1-amino-1-oxopropan-2-yl]-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
CID 175893218
benzyl N-[(1S)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 86334582

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate (CID 91191270) is benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate is CN(c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
The InChIKey is TWGVZTNDJYIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF4N5O3S/c1-38(20-13-19(14-20)37-28(41)42-16-17-6-3-2-4-7-17)25-22(30)12-18(15-36-25)26(40)39(27-35-10-11-43-27)23-9-5-8-21(24(23)31)29(32,33)34/h2-12,15,19-20H,13-14,16H2,1H3,(H,37,41).
What are the key properties of benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate has a molecular weight of 634.06 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate is sourced from PubChem (CID 91191270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).