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

C28H36FN7O — CID 11156406

IUPAC1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)24-9-3-5-11-26(24)31-28(37)30-25-10-4-2-8-22(25)19-36-16-6-7-21(18-36)17-20-12-14-23(29)15-13-20/h3,5,9,11-15,21-22,25H,2,4,6-8,10,16-19H2,1H3,(H2,30,31,37)/t21-,22-,25+/m0/s1
InChIKeyUNTXMOHFIXMRMR-WRALFONMSA-N
MW505.64 g/mol
LogP4.65
Rot. Bonds7

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

1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 11156406) has the molecular formula C28H36FN7O and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID11156406
Molecular FormulaC28H36FN7O
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)24-9-3-5-11-26(24)31-28(37)30-25-10-4-2-8-22(25)19-36-16-6-7-21(18-36)17-20-12-14-23(29)15-13-20/h3,5,9,11-15,21-22,25H,2,4,6-8,10,16-19H2,1H3,(H2,30,31,37)/t21-,22-,25+/m0/s1
InChIKeyUNTXMOHFIXMRMR-WRALFONMSA-N
XLogP4.65
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea (CID 11156406) is 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea is Cn1nnnc1-c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is UNTXMOHFIXMRMR-WRALFONMSA-N. The full InChI is InChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)24-9-3-5-11-26(24)31-28(37)30-25-10-4-2-8-22(25)19-36-16-6-7-21(18-36)17-20-12-14-23(29)15-13-20/h3,5,9,11-15,21-22,25H,2,4,6-8,10,16-19H2,1H3,(H2,30,31,37)/t21-,22-,25+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 505.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-[2-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11156406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).