[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

C34H33ClF3N5O — CID 91585760

IUPAC[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C34H33ClF3N5O/c35-30-5-3-24(4-6-30)18-31-23-42(15-14-41-13-9-32-26(22-41)2-1-10-40-32)16-17-43(31)33(44)28-19-27(25-7-11-39-12-8-25)20-29(21-28)34(36,37)38/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1
InChIKeyHTBTYQIZTFMXBY-WJOKGBTCSA-N
MW620.12 g/mol
LogP6.24
Rot. Bonds7

About [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91585760) has the molecular formula C34H33ClF3N5O and a molecular weight of 620.12 g/mol. Its IUPAC name is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID91585760
Molecular FormulaC34H33ClF3N5O
Molecular Weight620.12 g/mol
Exact Mass619.23
IUPAC Name[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C34H33ClF3N5O/c35-30-5-3-24(4-6-30)18-31-23-42(15-14-41-13-9-32-26(22-41)2-1-10-40-32)16-17-43(31)33(44)28-19-27(25-7-11-39-12-8-25)20-29(21-28)34(36,37)38/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1
InChIKeyHTBTYQIZTFMXBY-WJOKGBTCSA-N
XLogP6.24
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

AV-608
CID 9917079
(4-Chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
CID 1251584
2-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1223053
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)isoquinoline-3-carboxamide
CID 10304463
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 44389677
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389704
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 44389721
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389736
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389737
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-4-ylmethanone
CID 44389752

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (CID 91585760) is [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(-c2ccncc2)cc(C(F)(F)F)c1)N1CCN(CCN2CCc3ncccc3C2)C[C@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is HTBTYQIZTFMXBY-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H33ClF3N5O/c35-30-5-3-24(4-6-30)18-31-23-42(15-14-41-13-9-32-26(22-41)2-1-10-40-32)16-17-43(31)33(44)28-19-27(25-7-11-39-12-8-25)20-29(21-28)34(36,37)38/h1-8,10-12,19-21,31H,9,13-18,22-23H2/t31-/m1/s1.
What are the key properties of [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 620.12 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91585760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).