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

C31H29F4N3O4 — CID 44526149

IUPACN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28FN3O2.C2HF3O2/c1-20-4-10-25(32-29(34)23-7-11-27-22(17-23)3-2-14-31-27)18-28(20)35-26-12-15-33(16-13-26)19-21-5-8-24(30)9-6-21;3-2(4,5)1(6)7/h2-11,14,17-18,26H,12-13,15-16,19H2,1H3,(H,32,34);(H,6,7)
InChIKeyCQOGHIURBDPOAD-UHFFFAOYSA-N
MW583.58 g/mol
LogP6.61
Rot. Bonds6

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

N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526149) has the molecular formula C31H29F4N3O4 and a molecular weight of 583.58 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526149
Molecular FormulaC31H29F4N3O4
Molecular Weight583.58 g/mol
Exact Mass583.21
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28FN3O2.C2HF3O2/c1-20-4-10-25(32-29(34)23-7-11-27-22(17-23)3-2-14-31-27)18-28(20)35-26-12-15-33(16-13-26)19-21-5-8-24(30)9-6-21;3-2(4,5)1(6)7/h2-11,14,17-18,26H,12-13,15-16,19H2,1H3,(H,32,34);(H,6,7)
InChIKeyCQOGHIURBDPOAD-UHFFFAOYSA-N
XLogP6.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44526149) is N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CQOGHIURBDPOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2.C2HF3O2/c1-20-4-10-25(32-29(34)23-7-11-27-22(17-23)3-2-14-31-27)18-28(20)35-26-12-15-33(16-13-26)19-21-5-8-24(30)9-6-21;3-2(4,5)1(6)7/h2-11,14,17-18,26H,12-13,15-16,19H2,1H3,(H,32,34);(H,6,7).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.58 g/mol, XLogP of 6.61, 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]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).