(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C24H25ClF3N3O — CID 98623541

IUPAC(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C24H25ClF3N3O/c25-19-3-1-2-4-21(19)30-9-10-31-20-8-7-17(24(26,27)28)11-16(20)12-18(22(31)14-30)23(32)29-13-15-5-6-15/h1-4,7-8,11,15,18,22H,5-6,9-10,12-14H2,(H,29,32)/t18-,22+/m0/s1
InChIKeyKWJXAKAAEVTMAY-PGRDOPGGSA-N
MW463.93 g/mol
LogP4.75
Rot. Bonds4

About (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98623541) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID98623541
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12
InChIInChI=1S/C24H25ClF3N3O/c25-19-3-1-2-4-21(19)30-9-10-31-20-8-7-17(24(26,27)28)11-16(20)12-18(22(31)14-30)23(32)29-13-15-5-6-15/h1-4,7-8,11,15,18,22H,5-6,9-10,12-14H2,(H,29,32)/t18-,22+/m0/s1
InChIKeyKWJXAKAAEVTMAY-PGRDOPGGSA-N
XLogP4.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123561
3-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801190
(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624034
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
3-(4-chlorophenyl)-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801084
(4aS,5R)-3-(2-cyanophenyl)-N-(3-methylbutyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123637
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aR,5R)-3-(3-chlorophenyl)-N-[(2-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623851
(4aS,5S)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123584
(4aS,5R)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123583
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803683
3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801229

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98623541) is (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3Cl)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KWJXAKAAEVTMAY-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c25-19-3-1-2-4-21(19)30-9-10-31-20-8-7-17(24(26,27)28)11-16(20)12-18(22(31)14-30)23(32)29-13-15-5-6-15/h1-4,7-8,11,15,18,22H,5-6,9-10,12-14H2,(H,29,32)/t18-,22+/m0/s1.
What are the key properties of (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 463.93 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(2-chlorophenyl)-N-(cyclopropylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98623541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).