(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C29H28ClF6N5O2 — CID 138115387

IUPAC(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1
InChIKeySXCAASBRTBWENF-MHZLTWQESA-N
MW628.02 g/mol
LogP6.41
Rot. Bonds6

About (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138115387) has the molecular formula C29H28ClF6N5O2 and a molecular weight of 628.02 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID138115387
Molecular FormulaC29H28ClF6N5O2
Molecular Weight628.02 g/mol
Exact Mass627.18
IUPAC Name(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1
InChIKeySXCAASBRTBWENF-MHZLTWQESA-N
XLogP6.41
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.02
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138115387) is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is SXCAASBRTBWENF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 628.02 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138115387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).