N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C24H22F3N3O — CID 170288189

IUPACN-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(C3=CC[C@H](C(F)(F)F)CC3)cccc2c1)c1ccccn1
InChIInChI=1S/C24H22F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-8,12-15,19H,9-11H2,1H3,(H,30,31)/t15-,19-/m0/s1
InChIKeyFWBMVZDDUNDVHK-KXBFYZLASA-N
MW425.45 g/mol
LogP5.87
Rot. Bonds4

About N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 170288189) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID170288189
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2c(C3=CC[C@H](C(F)(F)F)CC3)cccc2c1)c1ccccn1
InChIInChI=1S/C24H22F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-8,12-15,19H,9-11H2,1H3,(H,30,31)/t15-,19-/m0/s1
InChIKeyFWBMVZDDUNDVHK-KXBFYZLASA-N
XLogP5.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 170288189) is N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is C[C@H](NC(=O)c1cnc2c(C3=CC[C@H](C(F)(F)F)CC3)cccc2c1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is FWBMVZDDUNDVHK-KXBFYZLASA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-8,12-15,19H,9-11H2,1H3,(H,30,31)/t15-,19-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 170288189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).