1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea

C19H21ClFN3O2 — CID 134347424

IUPAC1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H21ClFN3O2/c1-26-14-6-7-15(17(21)10-14)16-8-9-22-11-18(16)24-19(25)23-13-4-2-12(20)3-5-13/h2-7,10,16,18,22H,8-9,11H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1
InChIKeyCEUXTEUSFGKNQW-FUHWJXTLSA-N
MW377.85 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea (PubChem CID 134347424) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea
PubChem CID134347424
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H21ClFN3O2/c1-26-14-6-7-15(17(21)10-14)16-8-9-22-11-18(16)24-19(25)23-13-4-2-12(20)3-5-13/h2-7,10,16,18,22H,8-9,11H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1
InChIKeyCEUXTEUSFGKNQW-FUHWJXTLSA-N
XLogP3.75
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea (CID 134347424) is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea is COc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The InChIKey is CEUXTEUSFGKNQW-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-26-14-6-7-15(17(21)10-14)16-8-9-22-11-18(16)24-19(25)23-13-4-2-12(20)3-5-13/h2-7,10,16,18,22H,8-9,11H2,1H3,(H2,23,24,25)/t16-,18+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea has a molecular weight of 377.85 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2-fluoro-4-methoxyphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 134347424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).