1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

C25H25FN4O3 — CID 171357377

IUPAC1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN4O3/c1-33-21-10-4-18(5-11-21)22-12-14-30(16-17-3-2-13-27-15-17)24(31)23(22)29-25(32)28-20-8-6-19(26)7-9-20/h2-11,13,15,22-23H,12,14,16H2,1H3,(H2,28,29,32)/t22-,23-/m1/s1
InChIKeyOPCAGRQTQBCFJK-DHIUTWEWSA-N
MW448.50 g/mol
LogP3.94
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea (PubChem CID 171357377) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
PubChem CID171357377
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN4O3/c1-33-21-10-4-18(5-11-21)22-12-14-30(16-17-3-2-13-27-15-17)24(31)23(22)29-25(32)28-20-8-6-19(26)7-9-20/h2-11,13,15,22-23H,12,14,16H2,1H3,(H2,28,29,32)/t22-,23-/m1/s1
InChIKeyOPCAGRQTQBCFJK-DHIUTWEWSA-N
XLogP3.94
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea (CID 171357377) is 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea is COc1ccc([C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
The InChIKey is OPCAGRQTQBCFJK-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-33-21-10-4-18(5-11-21)22-12-14-30(16-17-3-2-13-27-15-17)24(31)23(22)29-25(32)28-20-8-6-19(26)7-9-20/h2-11,13,15,22-23H,12,14,16H2,1H3,(H2,28,29,32)/t22-,23-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea?
1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea has a molecular weight of 448.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)piperidin-3-yl]urea is sourced from PubChem (CID 171357377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).