[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

C20H25ClF3N3O — CID 31940111

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1(C)C
InChIInChI=1S/C20H25ClF3N3O/c1-12(2)9-14-16(19(14,3)4)18(28)27-7-5-26(6-8-27)17-15(21)10-13(11-25-17)20(22,23)24/h9-11,14,16H,5-8H2,1-4H3/t14-,16-/m0/s1
InChIKeyVFPGQEPIQSGMFQ-HOCLYGCPSA-N
MW415.89 g/mol
LogP4.64
Rot. Bonds3

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (PubChem CID 31940111) has the molecular formula C20H25ClF3N3O and a molecular weight of 415.89 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
PubChem CID31940111
Molecular FormulaC20H25ClF3N3O
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1(C)C
InChIInChI=1S/C20H25ClF3N3O/c1-12(2)9-14-16(19(14,3)4)18(28)27-7-5-26(6-8-27)17-15(21)10-13(11-25-17)20(22,23)24/h9-11,14,16H,5-8H2,1-4H3/t14-,16-/m0/s1
InChIKeyVFPGQEPIQSGMFQ-HOCLYGCPSA-N
XLogP4.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78781777
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[4-(piperidine-1-carbonyl)piperidin-1-yl]methanone
CID 112767126
1-[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 42930403
methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
CID 110208778
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2S)-morpholin-2-yl]methanone
CID 124696733
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (CID 31940111) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is CC(C)=C[C@H]1[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1(C)C.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The InChIKey is VFPGQEPIQSGMFQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25ClF3N3O/c1-12(2)9-14-16(19(14,3)4)18(28)27-7-5-26(6-8-27)17-15(21)10-13(11-25-17)20(22,23)24/h9-11,14,16H,5-8H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone has a molecular weight of 415.89 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is sourced from PubChem (CID 31940111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).