[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C35H31ClF3N7O — CID 118012492

IUPAC[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C35H31ClF3N7O/c1-44-22-40-21-31(44)34(47,25-9-13-30(41-20-25)35(37,38)39)24-8-12-29-27(19-24)32(36)28(33(43-29)45-15-3-2-4-16-45)18-23-6-10-26(11-7-23)46-17-5-14-42-46/h5-14,17,19-22,47H,2-4,15-16,18H2,1H3
InChIKeyFPMKDHUYJLBOAL-UHFFFAOYSA-N
MW658.13 g/mol
LogP7.09
Rot. Bonds7

About [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118012492) has the molecular formula C35H31ClF3N7O and a molecular weight of 658.13 g/mol. Its IUPAC name is [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118012492
Molecular FormulaC35H31ClF3N7O
Molecular Weight658.13 g/mol
Exact Mass657.22
IUPAC Name[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C35H31ClF3N7O/c1-44-22-40-21-31(44)34(47,25-9-13-30(41-20-25)35(37,38)39)24-8-12-29-27(19-24)32(36)28(33(43-29)45-15-3-2-4-16-45)18-23-6-10-26(11-7-23)46-17-5-14-42-46/h5-14,17,19-22,47H,2-4,15-16,18H2,1H3
InChIKeyFPMKDHUYJLBOAL-UHFFFAOYSA-N
XLogP7.09
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.13
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118012492) is [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is FPMKDHUYJLBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3N7O/c1-44-22-40-21-31(44)34(47,25-9-13-30(41-20-25)35(37,38)39)24-8-12-29-27(19-24)32(36)28(33(43-29)45-15-3-2-4-16-45)18-23-6-10-26(11-7-23)46-17-5-14-42-46/h5-14,17,19-22,47H,2-4,15-16,18H2,1H3.
What are the key properties of [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 658.13 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-piperidin-1-yl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118012492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).