N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine

C28H24ClF4N3 — CID 25003790

IUPACN-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESFc1cc(C(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2)ccc1CN1CCCC1
InChIInChI=1S/C28H24ClF4N3/c29-22-8-5-18(6-9-22)27(19-3-4-20(24(30)15-19)17-36-13-1-2-14-36)35-25-11-12-34-26-16-21(28(31,32)33)7-10-23(25)26/h3-12,15-16,27H,1-2,13-14,17H2,(H,34,35)
InChIKeyFYYHDKQPTNFAPC-UHFFFAOYSA-N
MW513.97 g/mol
LogP7.84
Rot. Bonds6

About N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine

N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 25003790) has the molecular formula C28H24ClF4N3 and a molecular weight of 513.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID25003790
Molecular FormulaC28H24ClF4N3
Molecular Weight513.97 g/mol
Exact Mass513.16
IUPAC NameN-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESFc1cc(C(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2)ccc1CN1CCCC1
InChIInChI=1S/C28H24ClF4N3/c29-22-8-5-18(6-9-22)27(19-3-4-20(24(30)15-19)17-36-13-1-2-14-36)35-25-11-12-34-26-16-21(28(31,32)33)7-10-23(25)26/h3-12,15-16,27H,1-2,13-14,17H2,(H,34,35)
InChIKeyFYYHDKQPTNFAPC-UHFFFAOYSA-N
XLogP7.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine (CID 25003790) is N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine is Fc1cc(C(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccc(Cl)cc2)ccc1CN1CCCC1.
What is the InChIKey of N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is FYYHDKQPTNFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3/c29-22-8-5-18(6-9-22)27(19-3-4-20(24(30)15-19)17-36-13-1-2-14-36)35-25-11-12-34-26-16-21(28(31,32)33)7-10-23(25)26/h3-12,15-16,27H,1-2,13-14,17H2,(H,34,35).
What are the key properties of N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 513.97 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 25003790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).