3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C21H24F3N3O2 — CID 6735058

IUPAC3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-16(17-5-3-2-4-6-17)9-14-29-20(28)27-12-10-26(11-13-27)19-8-7-18(15-25-19)21(22,23)24/h2-8,15-16H,9-14H2,1H3
InChIKeyBIUQTPCJXKDXJK-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.55
Rot. Bonds5

About 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6735058) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6735058
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O2/c1-16(17-5-3-2-4-6-17)9-14-29-20(28)27-12-10-26(11-13-27)19-8-7-18(15-25-19)21(22,23)24/h2-8,15-16H,9-14H2,1H3
InChIKeyBIUQTPCJXKDXJK-UHFFFAOYSA-N
XLogP4.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
1-Benzyl-4-(3-(trifluoromethyl)-pyridin-2-yl)piperazine
CID 44237013
1-(3-Phenylbutyl)-4-pyridin-2-ylpiperazine
CID 2845974
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904
N-(4-propan-2-ylphenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 132261418
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-pyridin-2-ylpropanamide
CID 156782594
1-[3-(4-Fluorophenyl)acryloyl]-4-(2-pyridinyl)piperazine
CID 801080
(E)-1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-butyloxime
CID 11849228
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720

Frequently Asked Questions

What is the IUPAC name of 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6735058) is 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1.
What is the InChIKey of 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BIUQTPCJXKDXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-16(17-5-3-2-4-6-17)9-14-29-20(28)27-12-10-26(11-13-27)19-8-7-18(15-25-19)21(22,23)24/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).