N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C23H25ClF3N3O2 — CID 24801180

IUPACN-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3N3O2/c24-18-10-8-15(9-11-18)13-28-19-6-1-2-7-20(19)30-21(31)14-29-22(32)16-4-3-5-17(12-16)23(25,26)27/h3-5,8-12,19-20,28H,1-2,6-7,13-14H2,(H,29,32)(H,30,31)/t19-,20+/m1/s1
InChIKeyPXLJHQVPKCBLFJ-UXHICEINSA-N
MW467.92 g/mol
LogP4.31
Rot. Bonds7

About N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24801180) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID24801180
Molecular FormulaC23H25ClF3N3O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC NameN-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3N3O2/c24-18-10-8-15(9-11-18)13-28-19-6-1-2-7-20(19)30-21(31)14-29-22(32)16-4-3-5-17(12-16)23(25,26)27/h3-5,8-12,19-20,28H,1-2,6-7,13-14H2,(H,29,32)(H,30,31)/t19-,20+/m1/s1
InChIKeyPXLJHQVPKCBLFJ-UXHICEINSA-N
XLogP4.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 24801180) is N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PXLJHQVPKCBLFJ-UXHICEINSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2/c24-18-10-8-15(9-11-18)13-28-19-6-1-2-7-20(19)30-21(31)14-29-22(32)16-4-3-5-17(12-16)23(25,26)27/h3-5,8-12,19-20,28H,1-2,6-7,13-14H2,(H,29,32)(H,30,31)/t19-,20+/m1/s1.
What are the key properties of N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 467.92 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R)-2-[(4-chlorophenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).