N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

C30H27F4N3O4 — CID 44526173

IUPACN-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26FN3O2.C2HF3O2/c1-19-4-10-24(31-28(33)22-7-11-26-21(15-22)3-2-13-30-26)16-27(19)34-25-12-14-32(18-25)17-20-5-8-23(29)9-6-20;3-2(4,5)1(6)7/h2-11,13,15-16,25H,12,14,17-18H2,1H3,(H,31,33);(H,6,7)
InChIKeyHWZOZBMEVQUAHE-UHFFFAOYSA-N
MW569.56 g/mol
LogP6.22
Rot. Bonds6

About N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526173) has the molecular formula C30H27F4N3O4 and a molecular weight of 569.56 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526173
Molecular FormulaC30H27F4N3O4
Molecular Weight569.56 g/mol
Exact Mass569.19
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26FN3O2.C2HF3O2/c1-19-4-10-24(31-28(33)22-7-11-26-21(15-22)3-2-13-30-26)16-27(19)34-25-12-14-32(18-25)17-20-5-8-23(29)9-6-20;3-2(4,5)1(6)7/h2-11,13,15-16,25H,12,14,17-18H2,1H3,(H,31,33);(H,6,7)
InChIKeyHWZOZBMEVQUAHE-UHFFFAOYSA-N
XLogP6.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 44526159
N-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526153
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide
CID 44526164
N-[3-chloro-4-[1-(furan-2-ylmethyl)piperidin-4-yl]oxyphenyl]quinoline-6-carboxamide
CID 44526599
4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117072942
N-(4-ethoxy-3-methylphenyl)quinoline-6-carboxamide
CID 86874562
2-[4-(2-fluorophenoxy)piperidin-1-yl]-N-quinolin-6-ylacetamide
CID 46980899
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-quinolin-6-ylcarbamate
CID 54121890
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526554
N-[4-methyl-3-[1-[6-(methylamino)pyridine-3-carbonyl]piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 137467019

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526173) is N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWZOZBMEVQUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2.C2HF3O2/c1-19-4-10-24(31-28(33)22-7-11-26-21(15-22)3-2-13-30-26)16-27(19)34-25-12-14-32(18-25)17-20-5-8-23(29)9-6-20;3-2(4,5)1(6)7/h2-11,13,15-16,25H,12,14,17-18H2,1H3,(H,31,33);(H,6,7).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.56 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).