4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile

C23H20F3N5O2 — CID 138473585

IUPAC4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)33-19-9-7-18(8-10-19)31-21(16-5-3-15(13-27)4-6-16)12-20(29-31)22(32)30-11-1-2-17(28)14-30/h3-10,12,17H,1-2,11,14,28H2/t17-/m1/s1
InChIKeyHRBPNJAIMFRFSW-QGZVFWFLSA-N
MW455.44 g/mol
LogP3.87
Rot. Bonds4

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile (PubChem CID 138473585) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile
PubChem CID138473585
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)33-19-9-7-18(8-10-19)31-21(16-5-3-15(13-27)4-6-16)12-20(29-31)22(32)30-11-1-2-17(28)14-30/h3-10,12,17H,1-2,11,14,28H2/t17-/m1/s1
InChIKeyHRBPNJAIMFRFSW-QGZVFWFLSA-N
XLogP3.87
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile (CID 138473585) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile?
The InChIKey is HRBPNJAIMFRFSW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)33-19-9-7-18(8-10-19)31-21(16-5-3-15(13-27)4-6-16)12-20(29-31)22(32)30-11-1-2-17(28)14-30/h3-10,12,17H,1-2,11,14,28H2/t17-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile?
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile has a molecular weight of 455.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 138473585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).