(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C29H30ClF6N3O3 — CID 138805829

IUPAC(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@@](O)(c3ccnc(C(F)(F)F)c3)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H30ClF6N3O3/c1-41-26-22(16-39-10-5-18(6-11-39)28(31,32)33)25(30)21-14-19(2-3-23(21)38-26)27(40,17-7-12-42-13-8-17)20-4-9-37-24(15-20)29(34,35)36/h2-4,9,14-15,17-18,40H,5-8,10-13,16H2,1H3/t27-/m1/s1
InChIKeyYUZBRIJEBGGHQW-HHHXNRCGSA-N
MW618.02 g/mol
LogP6.75
Rot. Bonds6

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

(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138805829) has the molecular formula C29H30ClF6N3O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID138805829
Molecular FormulaC29H30ClF6N3O3
Molecular Weight618.02 g/mol
Exact Mass617.19
IUPAC Name(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc([C@@](O)(c3ccnc(C(F)(F)F)c3)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H30ClF6N3O3/c1-41-26-22(16-39-10-5-18(6-11-39)28(31,32)33)25(30)21-14-19(2-3-23(21)38-26)27(40,17-7-12-42-13-8-17)20-4-9-37-24(15-20)29(34,35)36/h2-4,9,14-15,17-18,40H,5-8,10-13,16H2,1H3/t27-/m1/s1
InChIKeyYUZBRIJEBGGHQW-HHHXNRCGSA-N
XLogP6.75
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 118022257
CID 118022257
CID 118022425
CID 118022425
CID 118023081
CID 118023081
CID 118022003
CID 118022003
CID 118022368
CID 118022368
CID 118022609
CID 118022609
CID 118022811
CID 118022811
CID 118022839
CID 118022839
CID 118022852
CID 118022852
CID 138637160
CID 138637160
CID 138805704
CID 138805704
CID 138805783
CID 138805783

Frequently Asked Questions

What is the IUPAC name of (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138805829) is (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc([C@@](O)(c3ccnc(C(F)(F)F)c3)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is YUZBRIJEBGGHQW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30ClF6N3O3/c1-41-26-22(16-39-10-5-18(6-11-39)28(31,32)33)25(30)21-14-19(2-3-23(21)38-26)27(40,17-7-12-42-13-8-17)20-4-9-37-24(15-20)29(34,35)36/h2-4,9,14-15,17-18,40H,5-8,10-13,16H2,1H3/t27-/m1/s1.
What are the key properties of (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 618.02 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(oxan-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138805829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).