1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C27H25F3N6O — CID 44622813

IUPAC1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C3CCNCC3)cc2-c2ccncc2)c1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)20-4-6-21(7-5-20)33-26(37)34-22-3-1-2-19(16-22)25-24(18-8-12-31-13-9-18)17-36(35-25)23-10-14-32-15-11-23/h1-9,12-13,16-17,23,32H,10-11,14-15H2,(H2,33,34,37)
InChIKeyLRFHFNFRSOKIDY-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.20
Rot. Bonds5

About 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 44622813) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID44622813
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C3CCNCC3)cc2-c2ccncc2)c1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)20-4-6-21(7-5-20)33-26(37)34-22-3-1-2-19(16-22)25-24(18-8-12-31-13-9-18)17-36(35-25)23-10-14-32-15-11-23/h1-9,12-13,16-17,23,32H,10-11,14-15H2,(H2,33,34,37)
InChIKeyLRFHFNFRSOKIDY-UHFFFAOYSA-N
XLogP6.20
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 44622813) is 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C3CCNCC3)cc2-c2ccncc2)c1.
What is the InChIKey of 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LRFHFNFRSOKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c28-27(29,30)20-4-6-21(7-5-20)33-26(37)34-22-3-1-2-19(16-22)25-24(18-8-12-31-13-9-18)17-36(35-25)23-10-14-32-15-11-23/h1-9,12-13,16-17,23,32H,10-11,14-15H2,(H2,33,34,37).
What are the key properties of 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 506.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-piperidin-4-yl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44622813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).