4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide

C35H37FN4O2 — CID 19028761

IUPAC4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCN(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1
InChIInChI=1S/C35H37FN4O2/c1-42-32-12-7-11-30(24-32)37-34(41)40-25-27-8-5-6-13-33(27)35(26-40,28-9-3-2-4-10-28)18-19-38-20-22-39(23-21-38)31-16-14-29(36)15-17-31/h2-17,24H,18-23,25-26H2,1H3,(H,37,41)
InChIKeyWJBPESAKZQYMMD-UHFFFAOYSA-N
MW564.71 g/mol
LogP6.38
Rot. Bonds7

About 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide

4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide (PubChem CID 19028761) has the molecular formula C35H37FN4O2 and a molecular weight of 564.71 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
PubChem CID19028761
Molecular FormulaC35H37FN4O2
Molecular Weight564.71 g/mol
Exact Mass564.29
IUPAC Name4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide
SMILESCOc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCN(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1
InChIInChI=1S/C35H37FN4O2/c1-42-32-12-7-11-30(24-32)37-34(41)40-25-27-8-5-6-13-33(27)35(26-40,28-9-3-2-4-10-28)18-19-38-20-22-39(23-21-38)31-16-14-29(36)15-17-31/h2-17,24H,18-23,25-26H2,1H3,(H,37,41)
InChIKeyWJBPESAKZQYMMD-UHFFFAOYSA-N
XLogP6.38
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 9868532
3-(4-Benzyl-piperidin-1-ylmethyl)-piperidine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 9888454
1-{2-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-phenyl}-3-(3-methoxy-phenyl)-urea
CID 11026634
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 11225384
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11247999
1-[3-[[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11385474
1-{(1R,2S)-2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 11396851
1-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 11408397
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 16737832
1-(3,3-Diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737981
3-[1-[(4-Methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
CID 19423580
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-methoxy-phenyl)-urea
CID 22393419

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide (CID 19028761) is 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide is COc1cccc(NC(=O)N2Cc3ccccc3C(CCN3CCN(c4ccc(F)cc4)CC3)(c3ccccc3)C2)c1.
What is the InChIKey of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
The InChIKey is WJBPESAKZQYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O2/c1-42-32-12-7-11-30(24-32)37-34(41)40-25-27-8-5-6-13-33(27)35(26-40,28-9-3-2-4-10-28)18-19-38-20-22-39(23-21-38)31-16-14-29(36)15-17-31/h2-17,24H,18-23,25-26H2,1H3,(H,37,41).
What are the key properties of 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide?
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-phenyl-1,3-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 19028761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).