phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

C35H29F3N2O2 — CID 11307587

IUPACphenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C35H29F3N2O2/c36-35(37,38)31-13-7-12-29-32(30(21-39-33(29)31)34(41)26-8-2-1-3-9-26)27-10-6-11-28(20-27)42-23-25-16-14-24(15-17-25)22-40-18-4-5-19-40/h1-3,6-17,20-21H,4-5,18-19,22-23H2
InChIKeyBWAFWVYHNKVJFR-UHFFFAOYSA-N
MW566.62 g/mol
LogP8.33
Rot. Bonds8

About phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone

phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 11307587) has the molecular formula C35H29F3N2O2 and a molecular weight of 566.62 g/mol. Its IUPAC name is phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID11307587
Molecular FormulaC35H29F3N2O2
Molecular Weight566.62 g/mol
Exact Mass566.22
IUPAC Namephenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C35H29F3N2O2/c36-35(37,38)31-13-7-12-29-32(30(21-39-33(29)31)34(41)26-8-2-1-3-9-26)27-10-6-11-28(20-27)42-23-25-16-14-24(15-17-25)22-40-18-4-5-19-40/h1-3,6-17,20-21H,4-5,18-19,22-23H2
InChIKeyBWAFWVYHNKVJFR-UHFFFAOYSA-N
XLogP8.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 11307587) is phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is BWAFWVYHNKVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O2/c36-35(37,38)31-13-7-12-29-32(30(21-39-33(29)31)34(41)26-8-2-1-3-9-26)27-10-6-11-28(20-27)42-23-25-16-14-24(15-17-25)22-40-18-4-5-19-40/h1-3,6-17,20-21H,4-5,18-19,22-23H2.
What are the key properties of phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 566.62 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 11307587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).