benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate

C29H24ClF4N5O3S — CID 15949910

IUPACbenzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
SMILESCN(c1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H24ClF4N5O3S/c1-39(19-11-18(12-19)36-28(41)42-14-16-6-3-2-4-7-16)25-22(30)10-17(13-35-25)26(40)38-27-37-23(15-43-27)20-8-5-9-21(24(20)31)29(32,33)34/h2-10,13,15,18-19H,11-12,14H2,1H3,(H,36,41)(H,37,38,40)
InChIKeyBYOAHMQLAIHGGO-UHFFFAOYSA-N
MW634.06 g/mol
LogP7.16
Rot. Bonds8

About benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate

benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate (PubChem CID 15949910) has the molecular formula C29H24ClF4N5O3S and a molecular weight of 634.06 g/mol. Its IUPAC name is benzyl N-[3-[[3-chloro-5-[[4-[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-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
PubChem CID15949910
Molecular FormulaC29H24ClF4N5O3S
Molecular Weight634.06 g/mol
Exact Mass633.12
IUPAC Namebenzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
SMILESCN(c1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H24ClF4N5O3S/c1-39(19-11-18(12-19)36-28(41)42-14-16-6-3-2-4-7-16)25-22(30)10-17(13-35-25)26(40)38-27-37-23(15-43-27)20-8-5-9-21(24(20)31)29(32,33)34/h2-10,13,15,18-19H,11-12,14H2,1H3,(H,36,41)(H,37,38,40)
InChIKeyBYOAHMQLAIHGGO-UHFFFAOYSA-N
XLogP7.16
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[3-chloro-5-[[4-[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-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate (CID 15949910) is benzyl N-[3-[[3-chloro-5-[[4-[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-[[4-[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-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate is CN(c1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C1CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
The InChIKey is BYOAHMQLAIHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF4N5O3S/c1-39(19-11-18(12-19)36-28(41)42-14-16-6-3-2-4-7-16)25-22(30)10-17(13-35-25)26(40)38-27-37-23(15-43-27)20-8-5-9-21(24(20)31)29(32,33)34/h2-10,13,15,18-19H,11-12,14H2,1H3,(H,36,41)(H,37,38,40).
What are the key properties of benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate?
benzyl N-[3-[[3-chloro-5-[[4-[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 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate is sourced from PubChem (CID 15949910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).