(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

C21H25F2N3 — CID 42431475

IUPAC(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESFc1ccc(-c2cn[nH]c2[C@H]2CCCN(C[C@H]3CC=CCC3)C2)cc1F
InChIInChI=1S/C21H25F2N3/c22-19-9-8-16(11-20(19)23)18-12-24-25-21(18)17-7-4-10-26(14-17)13-15-5-2-1-3-6-15/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,24,25)/t15-,17-/m0/s1
InChIKeyUVADPZQJHLGRKV-RDJZCZTQSA-N
MW357.45 g/mol
LogP4.89
Rot. Bonds4

About (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 42431475) has the molecular formula C21H25F2N3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID42431475
Molecular FormulaC21H25F2N3
Molecular Weight357.45 g/mol
Exact Mass357.20
IUPAC Name(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESFc1ccc(-c2cn[nH]c2[C@H]2CCCN(C[C@H]3CC=CCC3)C2)cc1F
InChIInChI=1S/C21H25F2N3/c22-19-9-8-16(11-20(19)23)18-12-24-25-21(18)17-7-4-10-26(14-17)13-15-5-2-1-3-6-15/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,24,25)/t15-,17-/m0/s1
InChIKeyUVADPZQJHLGRKV-RDJZCZTQSA-N
XLogP4.89
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-(4-propan-2-yl-1H-pyrazol-5-yl)piperidine
CID 99937812
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446
cyclopenten-1-yl-[(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 42407069
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(2-methylpropyl)piperidine
CID 29256573
[(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 42213954
(3S)-1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26346642
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine (CID 42431475) is (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine is Fc1ccc(-c2cn[nH]c2[C@H]2CCCN(C[C@H]3CC=CCC3)C2)cc1F.
What is the InChIKey of (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is UVADPZQJHLGRKV-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H25F2N3/c22-19-9-8-16(11-20(19)23)18-12-24-25-21(18)17-7-4-10-26(14-17)13-15-5-2-1-3-6-15/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,24,25)/t15-,17-/m0/s1.
What are the key properties of (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 357.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 42431475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).