7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide

C35H32F3N3O3 — CID 23955989

IUPAC7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1ccccc1)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(c2ccc(CN3CCCC3)cc2)c2cc(O)ccc21
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)44-29-10-6-7-25(19-29)22-41-23-32(34(43)39-27-8-2-1-3-9-27)30-16-15-28(42)20-31(30)33(41)26-13-11-24(12-14-26)21-40-17-4-5-18-40/h1-3,6-16,19-20,23,33,42H,4-5,17-18,21-22H2,(H,39,43)
InChIKeyHPNBLDCDKRHBQF-UHFFFAOYSA-N
MW599.65 g/mol
LogP7.47
Rot. Bonds8

About 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide

7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide (PubChem CID 23955989) has the molecular formula C35H32F3N3O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide
PubChem CID23955989
Molecular FormulaC35H32F3N3O3
Molecular Weight599.65 g/mol
Exact Mass599.24
IUPAC Name7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1ccccc1)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(c2ccc(CN3CCCC3)cc2)c2cc(O)ccc21
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)44-29-10-6-7-25(19-29)22-41-23-32(34(43)39-27-8-2-1-3-9-27)30-16-15-28(42)20-31(30)33(41)26-13-11-24(12-14-26)21-40-17-4-5-18-40/h1-3,6-16,19-20,23,33,42H,4-5,17-18,21-22H2,(H,39,43)
InChIKeyHPNBLDCDKRHBQF-UHFFFAOYSA-N
XLogP7.47
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
CID 23983793
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
dimethyl 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-9-hydroxy-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-2-benzazocine-4,5-dicarboxylate
CID 23786558
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70853124
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 24989178
[4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanol
CID 23955963
N-[4-(1,3-thiazol-4-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 162655576
4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 10188853
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
CID 508745
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide?
The IUPAC name of 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide (CID 23955989) is 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide is O=C(Nc1ccccc1)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(c2ccc(CN3CCCC3)cc2)c2cc(O)ccc21.
What is the InChIKey of 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide?
The InChIKey is HPNBLDCDKRHBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O3/c36-35(37,38)44-29-10-6-7-25(19-29)22-41-23-32(34(43)39-27-8-2-1-3-9-27)30-16-15-28(42)20-31(30)33(41)26-13-11-24(12-14-26)21-40-17-4-5-18-40/h1-3,6-16,19-20,23,33,42H,4-5,17-18,21-22H2,(H,39,43).
What are the key properties of 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide?
7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide has a molecular weight of 599.65 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23955989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).