5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C26H36ClF3N4O4S — CID 146286552

IUPAC5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCOc1cc(N[C@H](C)C(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C26H36ClF3N4O4S/c1-15(2)12-22-33-23(25(35)31-14-17-6-9-19(10-7-17)39(5,36)37)24(27)34(22)20-11-8-18(13-21(20)38-4)32-16(3)26(28,29)30/h8,11,13,15-17,19,32H,6-7,9-10,12,14H2,1-5H3,(H,31,35)/t16-,17?,19?/m1/s1
InChIKeyMZECXQYAUUSSMH-LRYGQEGESA-N
MW593.11 g/mol
LogP5.43
Rot. Bonds10

About 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286552) has the molecular formula C26H36ClF3N4O4S and a molecular weight of 593.11 g/mol. Its IUPAC name is 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
PubChem CID146286552
Molecular FormulaC26H36ClF3N4O4S
Molecular Weight593.11 g/mol
Exact Mass592.21
IUPAC Name5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
SMILESCOc1cc(N[C@H](C)C(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C26H36ClF3N4O4S/c1-15(2)12-22-33-23(25(35)31-14-17-6-9-19(10-7-17)39(5,36)37)24(27)34(22)20-11-8-18(13-21(20)38-4)32-16(3)26(28,29)30/h8,11,13,15-17,19,32H,6-7,9-10,12,14H2,1-5H3,(H,31,35)/t16-,17?,19?/m1/s1
InChIKeyMZECXQYAUUSSMH-LRYGQEGESA-N
XLogP5.43
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286552) is 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is COc1cc(N[C@H](C)C(F)(F)F)ccc1-n1c(CC(C)C)nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c1Cl.
What is the InChIKey of 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
The InChIKey is MZECXQYAUUSSMH-LRYGQEGESA-N. The full InChI is InChI=1S/C26H36ClF3N4O4S/c1-15(2)12-22-33-23(25(35)31-14-17-6-9-19(10-7-17)39(5,36)37)24(27)34(22)20-11-8-18(13-21(20)38-4)32-16(3)26(28,29)30/h8,11,13,15-17,19,32H,6-7,9-10,12,14H2,1-5H3,(H,31,35)/t16-,17?,19?/m1/s1.
What are the key properties of 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?
5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 593.11 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-2-(2-methylpropyl)-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).