1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C30H37F3N6O — CID 141241370

IUPAC1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C4CCN(C5CC5)CC4)[nH]n3)C2)CC1
InChIInChI=1S/C30H37F3N6O/c31-30(32,33)25-3-1-21(2-4-25)23-15-24(19-39(18-23)29(40)38-11-7-20(17-34)8-12-38)28-16-27(35-36-28)22-9-13-37(14-10-22)26-5-6-26/h1-4,16,20,22-24,26H,5-15,18-19H2,(H,35,36)
InChIKeyUITAFMHRVBDCNL-UHFFFAOYSA-N
MW554.66 g/mol
LogP5.70
Rot. Bonds4

About 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 141241370) has the molecular formula C30H37F3N6O and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID141241370
Molecular FormulaC30H37F3N6O
Molecular Weight554.66 g/mol
Exact Mass554.30
IUPAC Name1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C4CCN(C5CC5)CC4)[nH]n3)C2)CC1
InChIInChI=1S/C30H37F3N6O/c31-30(32,33)25-3-1-21(2-4-25)23-15-24(19-39(18-23)29(40)38-11-7-20(17-34)8-12-38)28-16-27(35-36-28)22-9-13-37(14-10-22)26-5-6-26/h1-4,16,20,22-24,26H,5-15,18-19H2,(H,35,36)
InChIKeyUITAFMHRVBDCNL-UHFFFAOYSA-N
XLogP5.70
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382651
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-[1-(dimethylamino)cyclopropyl]methanone
CID 141241506
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
1-[3-[1-(2,5-difluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174685269
1-[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174606600
(4-hydroxypiperidin-1-yl)-[3-(3-pyridin-4-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241584
1-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241456
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241452
tert-butyl (2S)-2-[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 141241322
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 141241370) is 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)N2CC(c3ccc(C(F)(F)F)cc3)CC(c3cc(C4CCN(C5CC5)CC4)[nH]n3)C2)CC1.
What is the InChIKey of 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is UITAFMHRVBDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O/c31-30(32,33)25-3-1-21(2-4-25)23-15-24(19-39(18-23)29(40)38-11-7-20(17-34)8-12-38)28-16-27(35-36-28)22-9-13-37(14-10-22)26-5-6-26/h1-4,16,20,22-24,26H,5-15,18-19H2,(H,35,36).
What are the key properties of 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 554.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 141241370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).