1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C25H30FN7O2 — CID 10140602

IUPAC1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C25H30FN7O2/c1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18/h3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35)/t17-,19+/m1/s1
InChIKeyUQBFRDAXMOLPES-MJGOQNOKSA-N
MW479.56 g/mol
LogP3.40
Rot. Bonds7

About 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 10140602) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID10140602
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C25H30FN7O2/c1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18/h3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35)/t17-,19+/m1/s1
InChIKeyUQBFRDAXMOLPES-MJGOQNOKSA-N
XLogP3.40
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 10140602) is 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is UQBFRDAXMOLPES-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18/h3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35)/t17-,19+/m1/s1.
What are the key properties of 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 479.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10140602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).