cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C15H16F3N3O3 — CID 51673380

IUPACcis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)9-1-2-12(19-8-9)20-3-5-21(6-4-20)13(22)10-7-11(10)14(23)24/h1-2,8,10-11H,3-7H2,(H,23,24)/t10-,11+/m1/s1
InChIKeyUPFMJOLFOIYFLW-MNOVXSKESA-N
MW343.31 g/mol
LogP1.47
Rot. Bonds3

About cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 51673380) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID51673380
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Namecis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)9-1-2-12(19-8-9)20-3-5-21(6-4-20)13(22)10-7-11(10)14(23)24/h1-2,8,10-11H,3-7H2,(H,23,24)/t10-,11+/m1/s1
InChIKeyUPFMJOLFOIYFLW-MNOVXSKESA-N
XLogP1.47
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55478642
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
N-(2-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55351597

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 51673380) is cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is UPFMJOLFOIYFLW-MNOVXSKESA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)9-1-2-12(19-8-9)20-3-5-21(6-4-20)13(22)10-7-11(10)14(23)24/h1-2,8,10-11H,3-7H2,(H,23,24)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 343.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51673380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).