ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate

C20H21F3N4O3 — CID 26287782

IUPACethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H21F3N4O3/c1-2-30-19(29)25-16-5-3-4-14(12-16)18(28)27-10-8-26(9-11-27)17-7-6-15(13-24-17)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3,(H,25,29)
InChIKeyDLZWFJGDJJAHBT-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.63
Rot. Bonds4

About ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate

ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 26287782) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
PubChem CID26287782
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Nameethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H21F3N4O3/c1-2-30-19(29)25-16-5-3-4-14(12-16)18(28)27-10-8-26(9-11-27)17-7-6-15(13-24-17)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3,(H,25,29)
InChIKeyDLZWFJGDJJAHBT-UHFFFAOYSA-N
XLogP3.63
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
CID 9228267
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
[6-(diethylamino)-3-pyridinyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 48652759
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate (CID 26287782) is ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is DLZWFJGDJJAHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-2-30-19(29)25-16-5-3-4-14(12-16)18(28)27-10-8-26(9-11-27)17-7-6-15(13-24-17)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3,(H,25,29).
What are the key properties of ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate?
ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 422.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 26287782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).