(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine

C19H25F2N3 — CID 171359528

IUPAC(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1cccc(-c2cnn(C)c2)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H25F2N3/c1-14(16-6-8-19(20,21)9-7-16)22-11-15-4-3-5-17(10-15)18-12-23-24(2)13-18/h3-5,10,12-14,16,22H,6-9,11H2,1-2H3/t14-/m0/s1
InChIKeyQEGWPUGZRIUWAL-AWEZNQCLSA-N
MW333.43 g/mol
LogP4.39
Rot. Bonds5

About (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine

(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine (PubChem CID 171359528) has the molecular formula C19H25F2N3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine
PubChem CID171359528
Molecular FormulaC19H25F2N3
Molecular Weight333.43 g/mol
Exact Mass333.20
IUPAC Name(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1cccc(-c2cnn(C)c2)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H25F2N3/c1-14(16-6-8-19(20,21)9-7-16)22-11-15-4-3-5-17(10-15)18-12-23-24(2)13-18/h3-5,10,12-14,16,22H,6-9,11H2,1-2H3/t14-/m0/s1
InChIKeyQEGWPUGZRIUWAL-AWEZNQCLSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine with MolForge

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Related Compounds

Fezolamine
CID 54567
((1-benzyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7131412
1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 16188219
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}cyclopropanamine
CID 16190090
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 45227951
4-(1-tert-butyl-1H-pyrazol-4-yl)-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 50981214
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56861411
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054697
US10155727, Example 45
CID 118864282
US10155727, Example 33
CID 118864418
3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123133016

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine (CID 171359528) is (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine is C[C@H](NCc1cccc(-c2cnn(C)c2)c1)C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine?
The InChIKey is QEGWPUGZRIUWAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25F2N3/c1-14(16-6-8-19(20,21)9-7-16)22-11-15-4-3-5-17(10-15)18-12-23-24(2)13-18/h3-5,10,12-14,16,22H,6-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine?
(1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine has a molecular weight of 333.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,4-difluorocyclohexyl)-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 171359528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).