2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide

C23H25ClF5N3OS — CID 118303023

IUPAC2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cnc(C2CCC(F)(F)CC2)s1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C23H25ClF5N3OS/c24-15-2-1-3-16(25)19(15)20(33)30-12-17(32-10-8-23(28,29)9-11-32)18-13-31-21(34-18)14-4-6-22(26,27)7-5-14/h1-3,13-14,17H,4-12H2,(H,30,33)
InChIKeyMZTOXVLDQCUYDS-UHFFFAOYSA-N
MW521.98 g/mol
LogP6.43
Rot. Bonds6

About 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide (PubChem CID 118303023) has the molecular formula C23H25ClF5N3OS and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide
PubChem CID118303023
Molecular FormulaC23H25ClF5N3OS
Molecular Weight521.98 g/mol
Exact Mass521.13
IUPAC Name2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cnc(C2CCC(F)(F)CC2)s1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C23H25ClF5N3OS/c24-15-2-1-3-16(25)19(15)20(33)30-12-17(32-10-8-23(28,29)9-11-32)18-13-31-21(34-18)14-4-6-22(26,27)7-5-14/h1-3,13-14,17H,4-12H2,(H,30,33)
InChIKeyMZTOXVLDQCUYDS-UHFFFAOYSA-N
XLogP6.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-methylbenzamide
CID 91827420
2-chloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluoro-benzamide
CID 118289459
2-chloro-N-[2-(3,3-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289462
2-chloro-6-fluoro-N(2-(morpholin-4-yl)-2-(thiazol-5-yl)-ethyl)benzamide
CID 118289465
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289469
2-chloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(1,3-thiazol-2-yl)-ethyl]-6-fluoro-benzamide
CID 118289474
N-{2-[4-(benzyloxy)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethyl}-2-chloro-6-fluorobenzamide
CID 118289482
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)-ethyl]-6-fluoro-benzamide
CID 118289483
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
CID 118289486
5-amino-2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide
CID 118289495
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289497
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(morpholin-4-yl)ethyl]benzamide
CID 118289505

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide (CID 118303023) is 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide is O=C(NCC(c1cnc(C2CCC(F)(F)CC2)s1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide?
The InChIKey is MZTOXVLDQCUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF5N3OS/c24-15-2-1-3-16(25)19(15)20(33)30-12-17(32-10-8-23(28,29)9-11-32)18-13-31-21(34-18)14-4-6-22(26,27)7-5-14/h1-3,13-14,17H,4-12H2,(H,30,33).
What are the key properties of 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide has a molecular weight of 521.98 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(4,4-difluorocyclohexyl)-1,3-thiazol-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118303023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).