1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea

C19H20ClF2N3O2 — CID 134347569

IUPAC1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H20ClF2N3O2/c1-27-13-8-15(21)18(16(22)9-13)14-6-7-23-10-17(14)25-19(26)24-12-4-2-11(20)3-5-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3,(H2,24,25,26)/t14-,17-/m1/s1
InChIKeyUVZAWAKNPMZNND-RHSMWYFYSA-N
MW395.84 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea (PubChem CID 134347569) has the molecular formula C19H20ClF2N3O2 and a molecular weight of 395.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
PubChem CID134347569
Molecular FormulaC19H20ClF2N3O2
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H20ClF2N3O2/c1-27-13-8-15(21)18(16(22)9-13)14-6-7-23-10-17(14)25-19(26)24-12-4-2-11(20)3-5-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3,(H2,24,25,26)/t14-,17-/m1/s1
InChIKeyUVZAWAKNPMZNND-RHSMWYFYSA-N
XLogP3.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(5-chloro-2-pyridinyl)-3-[3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]urea
CID 139466700
1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 139475910
1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347554
1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
CID 154905367
1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361253
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-(4-chlorophenyl)-3-[3-[(4-methoxyphenyl)-pyrimidin-2-ylmethyl]piperidin-4-yl]urea
CID 139466472
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea (CID 134347569) is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea is COc1cc(F)c([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-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
The InChIKey is UVZAWAKNPMZNND-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O2/c1-27-13-8-15(21)18(16(22)9-13)14-6-7-23-10-17(14)25-19(26)24-12-4-2-11(20)3-5-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3,(H2,24,25,26)/t14-,17-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea has a molecular weight of 395.84 g/mol, XLogP of 3.89, 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-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 134347569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).