N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid

C37H27F6N3O5 — CID 157448490

IUPACN-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid
SMILESCC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1
InChIInChI=1S/C20H17F3N2O2.C17H10F3NO3/c1-12(2)25-19(26)13-3-8-17-14(9-13)10-24-11-18(17)27-16-6-4-15(5-7-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-9-21-8-11-7-10(16(22)23)1-6-14(11)15/h3-12H,1-2H3,(H,25,26);1-9H,(H,22,23)
InChIKeyBSMZIQTUKALZGY-UHFFFAOYSA-N
MW707.63 g/mol
LogP9.93
Rot. Bonds7

About N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid

N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid (PubChem CID 157448490) has the molecular formula C37H27F6N3O5 and a molecular weight of 707.63 g/mol. Its IUPAC name is N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound NameN-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid
PubChem CID157448490
Molecular FormulaC37H27F6N3O5
Molecular Weight707.63 g/mol
Exact Mass707.19
IUPAC NameN-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid
SMILESCC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1
InChIInChI=1S/C20H17F3N2O2.C17H10F3NO3/c1-12(2)25-19(26)13-3-8-17-14(9-13)10-24-11-18(17)27-16-6-4-15(5-7-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-9-21-8-11-7-10(16(22)23)1-6-14(11)15/h3-12H,1-2H3,(H,25,26);1-9H,(H,22,23)
InChIKeyBSMZIQTUKALZGY-UHFFFAOYSA-N
XLogP9.93
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.63
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316
(S)-2-{[5-(Pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-hexanoic acid
CID 10669708
US9914740, VIII-17
CID 121363516
2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363761
(R)-N-(1-(4-fluoro-phenyl)ethyl)-6H-isochromeno [3,4-c]pyridine-8-carboxamide
CID 121363769
N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethyl-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363770
N-(4-fluoro-3-(2-hydroxy-2-methyl-propylcarbamoyl) benzyl)-6H-isochromeno
CID 129159101
US9914740, VII-8
CID 129159111
US9914740, VII-10
CID 145866468
N-isopropyl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214211

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid?
The IUPAC name of N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid (CID 157448490) is N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid.
What is the SMILES notation for N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid?
The canonical SMILES for N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid is CC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cncc2c1.
What is the InChIKey of N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid?
The InChIKey is BSMZIQTUKALZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2.C17H10F3NO3/c1-12(2)25-19(26)13-3-8-17-14(9-13)10-24-11-18(17)27-16-6-4-15(5-7-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-9-21-8-11-7-10(16(22)23)1-6-14(11)15/h3-12H,1-2H3,(H,25,26);1-9H,(H,22,23).
What are the key properties of N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid?
N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid has a molecular weight of 707.63 g/mol, XLogP of 9.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 157448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).