1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C23H25F2N5O — CID 86966924

IUPAC1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H25F2N5O/c24-21-6-5-18(14-22(21)25)16-29-11-7-19(8-12-29)28-23(31)26-15-17-3-1-4-20(13-17)30-10-2-9-27-30/h1-6,9-10,13-14,19H,7-8,11-12,15-16H2,(H2,26,28,31)
InChIKeyRZEVREXZNRHJGP-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.61
Rot. Bonds6

About 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 86966924) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID86966924
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H25F2N5O/c24-21-6-5-18(14-22(21)25)16-29-11-7-19(8-12-29)28-23(31)26-15-17-3-1-4-20(13-17)30-10-2-9-27-30/h1-6,9-10,13-14,19H,7-8,11-12,15-16H2,(H2,26,28,31)
InChIKeyRZEVREXZNRHJGP-UHFFFAOYSA-N
XLogP3.61
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-pyrazol-1-ylpyridine-2-carboxamide
CID 136526672
1-cyclopropyl-3-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]urea
CID 165120008
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 71861150
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86967117
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966975
N-[(3-pyrazol-1-ylphenyl)methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 29183806
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]acetamide
CID 154563710
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
4-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyridine
CID 56913035
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 86966924) is 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is O=C(NCc1cccc(-n2cccn2)c1)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is RZEVREXZNRHJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c24-21-6-5-18(14-22(21)25)16-29-11-7-19(8-12-29)28-23(31)26-15-17-3-1-4-20(13-17)30-10-2-9-27-30/h1-6,9-10,13-14,19H,7-8,11-12,15-16H2,(H2,26,28,31).
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 425.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86966924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).