1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone

C29H29ClF6N4O3 — CID 118022852

IUPAC1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H29ClF6N4O3/c1-16(41)40-13-20(14-40)27(42,19-4-6-24(37-12-19)29(34,35)36)18-3-5-23-21(11-18)25(30)22(26(38-23)43-2)15-39-9-7-17(8-10-39)28(31,32)33/h3-6,11-12,17,20,42H,7-10,13-15H2,1-2H3
InChIKeyQOPZQHBTJONAHJ-UHFFFAOYSA-N
MW631.02 g/mol
LogP5.80
Rot. Bonds6

About 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone

1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone (PubChem CID 118022852) has the molecular formula C29H29ClF6N4O3 and a molecular weight of 631.02 g/mol. Its IUPAC name is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone
PubChem CID118022852
Molecular FormulaC29H29ClF6N4O3
Molecular Weight631.02 g/mol
Exact Mass630.18
IUPAC Name1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H29ClF6N4O3/c1-16(41)40-13-20(14-40)27(42,19-4-6-24(37-12-19)29(34,35)36)18-3-5-23-21(11-18)25(30)22(26(38-23)43-2)15-39-9-7-17(8-10-39)28(31,32)33/h3-6,11-12,17,20,42H,7-10,13-15H2,1-2H3
InChIKeyQOPZQHBTJONAHJ-UHFFFAOYSA-N
XLogP5.80
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.02
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone (CID 118022852) is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone?
The InChIKey is QOPZQHBTJONAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF6N4O3/c1-16(41)40-13-20(14-40)27(42,19-4-6-24(37-12-19)29(34,35)36)18-3-5-23-21(11-18)25(30)22(26(38-23)43-2)15-39-9-7-17(8-10-39)28(31,32)33/h3-6,11-12,17,20,42H,7-10,13-15H2,1-2H3.
What are the key properties of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone?
1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone has a molecular weight of 631.02 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118022852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).