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

C22H23F2N3 — CID 42479334

IUPAC(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C22H23F2N3/c1-15-4-6-16(7-5-15)13-27-10-2-3-18(14-27)22-19(12-25-26-22)17-8-9-20(23)21(24)11-17/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyOSFINBOHKSPHDQ-SFHVURJKSA-N
MW367.44 g/mol
LogP5.04
Rot. Bonds4

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

(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine (PubChem CID 42479334) has the molecular formula C22H23F2N3 and a molecular weight of 367.44 g/mol. Its IUPAC name is (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
PubChem CID42479334
Molecular FormulaC22H23F2N3
Molecular Weight367.44 g/mol
Exact Mass367.19
IUPAC Name(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C22H23F2N3/c1-15-4-6-16(7-5-15)13-27-10-2-3-18(14-27)22-19(12-25-26-22)17-8-9-20(23)21(24)11-17/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyOSFINBOHKSPHDQ-SFHVURJKSA-N
XLogP5.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42431475
(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(2-methylpropyl)piperidine
CID 29256573
1-[(4-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45167805
5-[[(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 42276354
(3R)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 42210375
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine
CID 45194059
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 28730565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine?
The IUPAC name of (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine (CID 42479334) is (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine.
What is the SMILES notation for (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine?
The canonical SMILES for (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine is Cc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine?
The InChIKey is OSFINBOHKSPHDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N3/c1-15-4-6-16(7-5-15)13-27-10-2-3-18(14-27)22-19(12-25-26-22)17-8-9-20(23)21(24)11-17/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine?
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine has a molecular weight of 367.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine is sourced from PubChem (CID 42479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).