3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

C31H37F2N3O2 — CID 22923296

IUPAC3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37F2N3O2/c1-23(2)15-22-38-31(37)29-5-3-16-34-30(29)36-20-18-35(19-21-36)17-4-6-28(24-7-11-26(32)12-8-24)25-9-13-27(33)14-10-25/h3,5,7-14,16,23,28H,4,6,15,17-22H2,1-2H3
InChIKeyVSBVUOFVKIBDGV-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.30
Rot. Bonds11

About 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 22923296) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID22923296
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Name3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H37F2N3O2/c1-23(2)15-22-38-31(37)29-5-3-16-34-30(29)36-20-18-35(19-21-36)17-4-6-28(24-7-11-26(32)12-8-24)25-9-13-27(33)14-10-25/h3,5,7-14,16,23,28H,4,6,15,17-22H2,1-2H3
InChIKeyVSBVUOFVKIBDGV-UHFFFAOYSA-N
XLogP6.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Morniflumate
CID 72106
FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
2-{4-[4-(4,4-Dimethyl-2,6-dioxo-piperidin-1-yl)-butyl]-piperazin-1-yl}-nicotinic acid methyl ester
CID 13771043
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
5-methyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 24999724
5-ethyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44517752
Propan-2-yl 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 1483238
5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
Isopropyl 2-[4-(4-fluorophenyl)piperazino]nicotinate
CID 4434846

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (CID 22923296) is 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)CCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VSBVUOFVKIBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-23(2)15-22-38-31(37)29-5-3-16-34-30(29)36-20-18-35(19-21-36)17-4-6-28(24-7-11-26(32)12-8-24)25-9-13-27(33)14-10-25/h3,5,7-14,16,23,28H,4,6,15,17-22H2,1-2H3.
What are the key properties of 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 521.65 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22923296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).