[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H33ClF3N5O2 — CID 118031233

IUPAC[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC=C(C)N1CCC(CCc2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)CC1
InChIInChI=1S/C31H33ClF3N5O2/c1-19(2)40-13-11-20(12-14-40)5-8-23-28(32)24-15-21(6-9-25(24)38-29(23)42-4)30(41,27-17-36-18-39(27)3)22-7-10-26(37-16-22)31(33,34)35/h6-7,9-10,15-18,20,41H,1,5,8,11-14H2,2-4H3
InChIKeyPOANJRQHDJEUHD-UHFFFAOYSA-N
MW600.09 g/mol
LogP6.51
Rot. Bonds8

About [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118031233) has the molecular formula C31H33ClF3N5O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118031233
Molecular FormulaC31H33ClF3N5O2
Molecular Weight600.09 g/mol
Exact Mass599.23
IUPAC Name[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC=C(C)N1CCC(CCc2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)CC1
InChIInChI=1S/C31H33ClF3N5O2/c1-19(2)40-13-11-20(12-14-40)5-8-23-28(32)24-15-21(6-9-25(24)38-29(23)42-4)30(41,27-17-36-18-39(27)3)22-7-10-26(37-16-22)31(33,34)35/h6-7,9-10,15-18,20,41H,1,5,8,11-14H2,2-4H3
InChIKeyPOANJRQHDJEUHD-UHFFFAOYSA-N
XLogP6.51
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118031233) is [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is C=C(C)N1CCC(CCc2c(OC)nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c2Cl)CC1.
What is the InChIKey of [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is POANJRQHDJEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O2/c1-19(2)40-13-11-20(12-14-40)5-8-23-28(32)24-15-21(6-9-25(24)38-29(23)42-4)30(41,27-17-36-18-39(27)3)22-7-10-26(37-16-22)31(33,34)35/h6-7,9-10,15-18,20,41H,1,5,8,11-14H2,2-4H3.
What are the key properties of [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 600.09 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[2-(1-prop-1-en-2-ylpiperidin-4-yl)ethyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118031233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).