4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

C29H28ClF3N2O3 — CID 66759318

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
SMILESCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1O2
InChIInChI=1S/C29H28ClF3N2O3/c1-37-25-7-2-8-26-22(25)17-19(21-6-3-13-34-27(21)38-26)5-4-14-35-15-11-28(36,12-16-35)20-9-10-24(30)23(18-20)29(31,32)33/h2-3,5-10,13,18,36H,4,11-12,14-17H2,1H3/b19-5-
InChIKeyLROJAKDIXYSPBD-IPKBDRFQSA-N
MW545.00 g/mol
LogP6.87
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (PubChem CID 66759318) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
PubChem CID66759318
Molecular FormulaC29H28ClF3N2O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
SMILESCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1O2
InChIInChI=1S/C29H28ClF3N2O3/c1-37-25-7-2-8-26-22(25)17-19(21-6-3-13-34-27(21)38-26)5-4-14-35-15-11-28(36,12-16-35)20-9-10-24(30)23(18-20)29(31,32)33/h2-3,5-10,13,18,36H,4,11-12,14-17H2,1H3/b19-5-
InChIKeyLROJAKDIXYSPBD-IPKBDRFQSA-N
XLogP6.87
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (CID 66759318) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is COc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC1)c1cccnc1O2.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?
The InChIKey is LROJAKDIXYSPBD-IPKBDRFQSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c1-37-25-7-2-8-26-22(25)17-19(21-6-3-13-34-27(21)38-26)5-4-14-35-15-11-28(36,12-16-35)20-9-10-24(30)23(18-20)29(31,32)33/h2-3,5-10,13,18,36H,4,11-12,14-17H2,1H3/b19-5-.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol has a molecular weight of 545.00 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3Z)-3-(7-methoxy-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 66759318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).