[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate

C16H21F3N6O3 — CID 175596359

IUPAC[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)OC1CCCN(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C16H21F3N6O3/c17-16(18,19)11-8-21-14(22-9-11)23-4-6-24(7-5-23)15(27)25-3-1-2-12(10-25)28-13(20)26/h8-9,12H,1-7,10H2,(H2,20,26)
InChIKeyTXEPEVTUGFWPRA-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.30
Rot. Bonds2

About [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate

[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175596359) has the molecular formula C16H21F3N6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate
PubChem CID175596359
Molecular FormulaC16H21F3N6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate
SMILESNC(=O)OC1CCCN(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C16H21F3N6O3/c17-16(18,19)11-8-21-14(22-9-11)23-4-6-24(7-5-23)15(27)25-3-1-2-12(10-25)28-13(20)26/h8-9,12H,1-7,10H2,(H2,20,26)
InChIKeyTXEPEVTUGFWPRA-UHFFFAOYSA-N
XLogP1.30
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 168798772
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] carbamate
CID 175142260
5-(trifluoromethyl)-3-[[(3S)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl]amino]-1H-pyridazin-6-one
CID 168798764
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
[1-(piperazine-1-carbonyl)piperidin-3-yl] carbamate
CID 175588770
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate
CID 175531002
(1-carbamoylpiperidin-3-yl) carbamate
CID 175095233
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate (CID 175596359) is [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate is NC(=O)OC1CCCN(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is TXEPEVTUGFWPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3/c17-16(18,19)11-8-21-14(22-9-11)23-4-6-24(7-5-23)15(27)25-3-1-2-12(10-25)28-13(20)26/h8-9,12H,1-7,10H2,(H2,20,26).
What are the key properties of [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate?
[1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 402.38 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).