N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C24H25F6N3O3 — CID 24801342

IUPACN-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N3O3/c25-23(26,27)17-5-3-4-16(12-17)22(35)32-14-21(34)33-20-7-2-1-6-19(20)31-13-15-8-10-18(11-9-15)36-24(28,29)30/h3-5,8-12,19-20,31H,1-2,6-7,13-14H2,(H,32,35)(H,33,34)/t19-,20+/m1/s1
InChIKeyOZTUJYXOIWFMIB-UXHICEINSA-N
MW517.47 g/mol
LogP4.55
Rot. Bonds8

About N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24801342) has the molecular formula C24H25F6N3O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID24801342
Molecular FormulaC24H25F6N3O3
Molecular Weight517.47 g/mol
Exact Mass517.18
IUPAC NameN-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N3O3/c25-23(26,27)17-5-3-4-16(12-17)22(35)32-14-21(34)33-20-7-2-1-6-19(20)31-13-15-8-10-18(11-9-15)36-24(28,29)30/h3-5,8-12,19-20,31H,1-2,6-7,13-14H2,(H,32,35)(H,33,34)/t19-,20+/m1/s1
InChIKeyOZTUJYXOIWFMIB-UXHICEINSA-N
XLogP4.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 24801342) is N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OZTUJYXOIWFMIB-UXHICEINSA-N. The full InChI is InChI=1S/C24H25F6N3O3/c25-23(26,27)17-5-3-4-16(12-17)22(35)32-14-21(34)33-20-7-2-1-6-19(20)31-13-15-8-10-18(11-9-15)36-24(28,29)30/h3-5,8-12,19-20,31H,1-2,6-7,13-14H2,(H,32,35)(H,33,34)/t19-,20+/m1/s1.
What are the key properties of N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S,2R)-2-[[4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).