2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C19H21ClF3N3OS — CID 44815437

IUPAC2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1
InChIInChI=1S/C19H21ClF3N3OS/c1-11-9-24-18(28-11)25-10-12-2-5-14(6-3-12)26-17(27)15-8-13(19(21,22)23)4-7-16(15)20/h4,7-9,12,14H,2-3,5-6,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyLRQOAOQISQHLMX-UHFFFAOYSA-N
MW431.91 g/mol
LogP5.52
Rot. Bonds5

About 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815437) has the molecular formula C19H21ClF3N3OS and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815437
Molecular FormulaC19H21ClF3N3OS
Molecular Weight431.91 g/mol
Exact Mass431.10
IUPAC Name2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1
InChIInChI=1S/C19H21ClF3N3OS/c1-11-9-24-18(28-11)25-10-12-2-5-14(6-3-12)26-17(27)15-8-13(19(21,22)23)4-7-16(15)20/h4,7-9,12,14H,2-3,5-6,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyLRQOAOQISQHLMX-UHFFFAOYSA-N
XLogP5.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.91
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815437) is 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1cnc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)s1.
What is the InChIKey of 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LRQOAOQISQHLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3OS/c1-11-9-24-18(28-11)25-10-12-2-5-14(6-3-12)26-17(27)15-8-13(19(21,22)23)4-7-16(15)20/h4,7-9,12,14H,2-3,5-6,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 431.91 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).