N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide

C28H24F3N3O2 — CID 70853124

IUPACN-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)c1ccc2cccc(-c3cccc(OC(F)(F)F)c3)c2n1
InChIInChI=1S/C28H24F3N3O2/c29-28(30,31)36-23-7-3-6-21(17-23)24-8-4-5-20-11-14-25(33-26(20)24)27(35)32-22-12-9-19(10-13-22)18-34-15-1-2-16-34/h3-14,17H,1-2,15-16,18H2,(H,32,35)
InChIKeyRXBHRLGJIDGQIY-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.65
Rot. Bonds6

About N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide

N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide (PubChem CID 70853124) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
PubChem CID70853124
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC NameN-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)c1ccc2cccc(-c3cccc(OC(F)(F)F)c3)c2n1
InChIInChI=1S/C28H24F3N3O2/c29-28(30,31)36-23-7-3-6-21(17-23)24-8-4-5-20-11-14-25(33-26(20)24)27(35)32-22-12-9-19(10-13-22)18-34-15-1-2-16-34/h3-14,17H,1-2,15-16,18H2,(H,32,35)
InChIKeyRXBHRLGJIDGQIY-UHFFFAOYSA-N
XLogP6.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-pyridin-3-yl-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70852951
8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 70853145
N-pyrazin-2-yl-8-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoline-2-carboxamide
CID 70853008
N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
CID 44553756
N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 89033948
N-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 38032613
7-hydroxy-N-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1H-isoquinoline-4-carboxamide
CID 23955989
N-(2-morpholin-4-yl-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853123
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
4-pyrrolidin-1-yl-N-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]butanamide
CID 59173864

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide (CID 70853124) is N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide is O=C(Nc1ccc(CN2CCCC2)cc1)c1ccc2cccc(-c3cccc(OC(F)(F)F)c3)c2n1.
What is the InChIKey of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide?
The InChIKey is RXBHRLGJIDGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c29-28(30,31)36-23-7-3-6-21(17-23)24-8-4-5-20-11-14-25(33-26(20)24)27(35)32-22-12-9-19(10-13-22)18-34-15-1-2-16-34/h3-14,17H,1-2,15-16,18H2,(H,32,35).
What are the key properties of N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide?
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 70853124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).