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

C22H25F6N3OS — CID 87644564

IUPACN-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1nc(N(C)CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C22H25F6N3OS/c1-13-30-19(12-33-13)31(2)11-15-5-3-14(4-6-15)10-29-20(32)16-7-17(21(23,24)25)9-18(8-16)22(26,27)28/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,29,32)
InChIKeyJXSLUKIHSBPVQX-UHFFFAOYSA-N
MW493.52 g/mol
LogP6.16
Rot. Bonds6

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

N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87644564) has the molecular formula C22H25F6N3OS and a molecular weight of 493.52 g/mol. Its IUPAC name is N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID87644564
Molecular FormulaC22H25F6N3OS
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC NameN-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1nc(N(C)CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C22H25F6N3OS/c1-13-30-19(12-33-13)31(2)11-15-5-3-14(4-6-15)10-29-20(32)16-7-17(21(23,24)25)9-18(8-16)22(26,27)28/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,29,32)
InChIKeyJXSLUKIHSBPVQX-UHFFFAOYSA-N
XLogP6.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 87644564) is N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1nc(N(C)CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cs1.
What is the InChIKey of N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is JXSLUKIHSBPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3OS/c1-13-30-19(12-33-13)31(2)11-15-5-3-14(4-6-15)10-29-20(32)16-7-17(21(23,24)25)9-18(8-16)22(26,27)28/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 493.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87644564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).