1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea

C19H29FN6O — CID 133108358

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea
SMILESO=C(NC1CCCN(Cc2ccc(F)cc2)C1)NC1CCCC2NNNC21
InChIInChI=1S/C19H29FN6O/c20-14-8-6-13(7-9-14)11-26-10-2-3-15(12-26)21-19(27)22-16-4-1-5-17-18(16)24-25-23-17/h6-9,15-18,23-25H,1-5,10-12H2,(H2,21,22,27)
InChIKeyKELYCMWWDXMYHD-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.99
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea (PubChem CID 133108358) has the molecular formula C19H29FN6O and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea
PubChem CID133108358
Molecular FormulaC19H29FN6O
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea
SMILESO=C(NC1CCCN(Cc2ccc(F)cc2)C1)NC1CCCC2NNNC21
InChIInChI=1S/C19H29FN6O/c20-14-8-6-13(7-9-14)11-26-10-2-3-15(12-26)21-19(27)22-16-4-1-5-17-18(16)24-25-23-17/h6-9,15-18,23-25H,1-5,10-12H2,(H2,21,22,27)
InChIKeyKELYCMWWDXMYHD-UHFFFAOYSA-N
XLogP0.99
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-hydroxycyclohexyl)urea
CID 110933322
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]urea
CID 95930533
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
1-cyclopentyl-3-[1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-yl]urea
CID 134799472
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]urea
CID 97062909
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(oxan-3-yl)urea
CID 138998311
N-(1-benzylpiperidin-3-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55683326
N-(1-benzylpiperidin-3-yl)-2-bromo-5-fluorobenzamide
CID 42958717
N-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-methoxypyridine-2-carboxamide
CID 126448618
1-[(1R,2R)-2-[(1-benzylpiperidin-3-yl)amino]cyclohexyl]-3-phenylurea
CID 71235656

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea (CID 133108358) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea is O=C(NC1CCCN(Cc2ccc(F)cc2)C1)NC1CCCC2NNNC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea?
The InChIKey is KELYCMWWDXMYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6O/c20-14-8-6-13(7-9-14)11-26-10-2-3-15(12-26)21-19(27)22-16-4-1-5-17-18(16)24-25-23-17/h6-9,15-18,23-25H,1-5,10-12H2,(H2,21,22,27).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea has a molecular weight of 376.48 g/mol, XLogP of 0.99, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]urea is sourced from PubChem (CID 133108358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).