4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

C31H32ClF3N2O3 — CID 44517015

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1CO2
InChIInChI=1S/C31H32ClF3N2O3/c1-29(2,38)20-8-10-28-24(17-20)22(23-5-3-13-36-27(23)19-40-28)6-4-14-37-15-11-30(39,12-16-37)21-7-9-26(32)25(18-21)31(33,34)35/h3,5-10,13,17-18,38-39H,4,11-12,14-16,19H2,1-2H3/b22-6+
InChIKeyIIBBNLRKLQIERQ-GEVRCRHISA-N
MW573.06 g/mol
LogP6.68
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (PubChem CID 44517015) has the molecular formula C31H32ClF3N2O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
PubChem CID44517015
Molecular FormulaC31H32ClF3N2O3
Molecular Weight573.06 g/mol
Exact Mass572.21
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1CO2
InChIInChI=1S/C31H32ClF3N2O3/c1-29(2,38)20-8-10-28-24(17-20)22(23-5-3-13-36-27(23)19-40-28)6-4-14-37-15-11-30(39,12-16-37)21-7-9-26(32)25(18-21)31(33,34)35/h3,5-10,13,17-18,38-39H,4,11-12,14-16,19H2,1-2H3/b22-6+
InChIKeyIIBBNLRKLQIERQ-GEVRCRHISA-N
XLogP6.68
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol (CID 44517015) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is CC(C)(O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1CO2.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
The InChIKey is IIBBNLRKLQIERQ-GEVRCRHISA-N. The full InChI is InChI=1S/C31H32ClF3N2O3/c1-29(2,38)20-8-10-28-24(17-20)22(23-5-3-13-36-27(23)19-40-28)6-4-14-37-15-11-30(39,12-16-37)21-7-9-26(32)25(18-21)31(33,34)35/h3,5-10,13,17-18,38-39H,4,11-12,14-16,19H2,1-2H3/b22-6+.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol has a molecular weight of 573.06 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 44517015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).