N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

C32H25F3N4O3 — CID 90801667

IUPACN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCOc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1
InChIInChI=1S/C32H25F3N4O3/c1-19(28-18-24(42-2)15-16-36-28)37-30(40)22-9-13-27-21(17-22)10-14-29(38-27)39-31(41)26-6-4-3-5-25(26)20-7-11-23(12-8-20)32(33,34)35/h3-19H,1-2H3,(H,37,40)(H,38,39,41)/t19-/m1/s1
InChIKeyXLMLUHXJGPYZRY-LJQANCHMSA-N
MW570.57 g/mol
LogP7.07
Rot. Bonds7

About N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 90801667) has the molecular formula C32H25F3N4O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID90801667
Molecular FormulaC32H25F3N4O3
Molecular Weight570.57 g/mol
Exact Mass570.19
IUPAC NameN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCOc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1
InChIInChI=1S/C32H25F3N4O3/c1-19(28-18-24(42-2)15-16-36-28)37-30(40)22-9-13-27-21(17-22)10-14-29(38-27)39-31(41)26-6-4-3-5-25(26)20-7-11-23(12-8-20)32(33,34)35/h3-19H,1-2H3,(H,37,40)(H,38,39,41)/t19-/m1/s1
InChIKeyXLMLUHXJGPYZRY-LJQANCHMSA-N
XLogP7.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 90801667) is N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is COc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1.
What is the InChIKey of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is XLMLUHXJGPYZRY-LJQANCHMSA-N. The full InChI is InChI=1S/C32H25F3N4O3/c1-19(28-18-24(42-2)15-16-36-28)37-30(40)22-9-13-27-21(17-22)10-14-29(38-27)39-31(41)26-6-4-3-5-25(26)20-7-11-23(12-8-20)32(33,34)35/h3-19H,1-2H3,(H,37,40)(H,38,39,41)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 90801667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).