N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

C27H31F3N4O3 — CID 46841932

IUPACN-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(=NOCc3ccccc3)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-8-4-7-20(15-21)26(36)31-16-25(35)32-23-13-14-34(17-23)24-11-9-22(10-12-24)33-37-18-19-5-2-1-3-6-19/h1-8,15,23-24H,9-14,16-18H2,(H,31,36)(H,32,35)/b33-22-/t23-,24?/m1/s1
InChIKeyLMSJXFOBRWDKJB-ZSIGEHQCSA-N
MW516.56 g/mol
LogP4.14
Rot. Bonds8

About N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46841932) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID46841932
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC NameN-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(=NOCc3ccccc3)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-8-4-7-20(15-21)26(36)31-16-25(35)32-23-13-14-34(17-23)24-11-9-22(10-12-24)33-37-18-19-5-2-1-3-6-19/h1-8,15,23-24H,9-14,16-18H2,(H,31,36)(H,32,35)/b33-22-/t23-,24?/m1/s1
InChIKeyLMSJXFOBRWDKJB-ZSIGEHQCSA-N
XLogP4.14
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 46841932) is N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(=NOCc3ccccc3)CC2)C1.
What is the InChIKey of N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LMSJXFOBRWDKJB-ZSIGEHQCSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)21-8-4-7-20(15-21)26(36)31-16-25(35)32-23-13-14-34(17-23)24-11-9-22(10-12-24)33-37-18-19-5-2-1-3-6-19/h1-8,15,23-24H,9-14,16-18H2,(H,31,36)(H,32,35)/b33-22-/t23-,24?/m1/s1.
What are the key properties of N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(3R)-1-(4-phenylmethoxyiminocyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46841932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).