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

C25H32FN7O2 — CID 69488792

IUPAC1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H32FN7O2/c1-17(27-25(35)28-22-7-3-6-20(14-22)24-29-30-31-32(24)2)23(34)16-33-12-4-5-19(15-33)13-18-8-10-21(26)11-9-18/h3,6-11,14,17,19,23,34H,4-5,12-13,15-16H2,1-2H3,(H2,27,28,35)/t17-,19+,23-/m1/s1
InChIKeyJTVSGNGYUGCQJP-HFJQGTKSSA-N
MW481.58 g/mol
LogP2.84
Rot. Bonds8

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

1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 69488792) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID69488792
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H32FN7O2/c1-17(27-25(35)28-22-7-3-6-20(14-22)24-29-30-31-32(24)2)23(34)16-33-12-4-5-19(15-33)13-18-8-10-21(26)11-9-18/h3,6-11,14,17,19,23,34H,4-5,12-13,15-16H2,1-2H3,(H2,27,28,35)/t17-,19+,23-/m1/s1
InChIKeyJTVSGNGYUGCQJP-HFJQGTKSSA-N
XLogP2.84
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 69488792) is 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is JTVSGNGYUGCQJP-HFJQGTKSSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-17(27-25(35)28-22-7-3-6-20(14-22)24-29-30-31-32(24)2)23(34)16-33-12-4-5-19(15-33)13-18-8-10-21(26)11-9-18/h3,6-11,14,17,19,23,34H,4-5,12-13,15-16H2,1-2H3,(H2,27,28,35)/t17-,19+,23-/m1/s1.
What are the key properties of 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 481.58 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 69488792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).