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

C27H36FN7O2 — CID 10458976

IUPAC1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea
SMILESCCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C27H36FN7O2/c1-4-19-13-22(26-31-32-33-34(26)3)15-24(14-19)30-27(37)29-18(2)25(36)17-35-11-5-6-21(16-35)12-20-7-9-23(28)10-8-20/h7-10,13-15,18,21,25,36H,4-6,11-12,16-17H2,1-3H3,(H2,29,30,37)/t18-,21+,25+/m1/s1
InChIKeySGWACYVRKXWJNK-QLWBXOBMSA-N
MW509.63 g/mol
LogP3.40
Rot. Bonds9

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

1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea (PubChem CID 10458976) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea
PubChem CID10458976
Molecular FormulaC27H36FN7O2
Molecular Weight509.63 g/mol
Exact Mass509.29
IUPAC Name1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea
SMILESCCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C27H36FN7O2/c1-4-19-13-22(26-31-32-33-34(26)3)15-24(14-19)30-27(37)29-18(2)25(36)17-35-11-5-6-21(16-35)12-20-7-9-23(28)10-8-20/h7-10,13-15,18,21,25,36H,4-6,11-12,16-17H2,1-3H3,(H2,29,30,37)/t18-,21+,25+/m1/s1
InChIKeySGWACYVRKXWJNK-QLWBXOBMSA-N
XLogP3.40
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea (CID 10458976) is 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea is CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea?
The InChIKey is SGWACYVRKXWJNK-QLWBXOBMSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-4-19-13-22(26-31-32-33-34(26)3)15-24(14-19)30-27(37)29-18(2)25(36)17-35-11-5-6-21(16-35)12-20-7-9-23(28)10-8-20/h7-10,13-15,18,21,25,36H,4-6,11-12,16-17H2,1-3H3,(H2,29,30,37)/t18-,21+,25+/m1/s1.
What are the key properties of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea?
1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea has a molecular weight of 509.63 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]urea is sourced from PubChem (CID 10458976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).