(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

C17H19F3N2O2 — CID 162489932

IUPAC(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc(F)c(C(F)F)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/t11-,14+/m0/s1
InChIKeyRYRGPZHWHWAJLW-SMDDNHRTSA-N
MW340.35 g/mol
LogP4.13
Rot. Bonds2

About (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (PubChem CID 162489932) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
PubChem CID162489932
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2ccc(F)c(C(F)F)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/t11-,14+/m0/s1
InChIKeyRYRGPZHWHWAJLW-SMDDNHRTSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (CID 162489932) is (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is O=C1CCN(C(=O)Nc2ccc(F)c(C(F)F)c2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The InChIKey is RYRGPZHWHWAJLW-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/t11-,14+/m0/s1.
What are the key properties of (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is sourced from PubChem (CID 162489932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).