1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

C27H26ClF4N3O2 — CID 87318207

IUPAC1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H26ClF4N3O2/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32/h3-12,15,22-23,33H,13-14,16H2,1-2H3/t22-,23+/m0/s1
InChIKeyREXGOJVKZWUNML-XZOQPEGZSA-N
MW535.97 g/mol
LogP6.68
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (PubChem CID 87318207) has the molecular formula C27H26ClF4N3O2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
PubChem CID87318207
Molecular FormulaC27H26ClF4N3O2
Molecular Weight535.97 g/mol
Exact Mass535.16
IUPAC Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H26ClF4N3O2/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32/h3-12,15,22-23,33H,13-14,16H2,1-2H3/t22-,23+/m0/s1
InChIKeyREXGOJVKZWUNML-XZOQPEGZSA-N
XLogP6.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.97
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N''-(3-chloro-4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)-propyl]-N-[trans-5-[4-(trifluoromethoxy)phenyl]bicyclo[3.1.0]-hex-2-yl]urea
CID 10312052
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
N-(5-chloro-2-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72194954
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
US10265310, Example 5
CID 145866693
US10265310, Example 9
CID 145866697
US10265310, Example 14
CID 145866700
US10265310, Example 39
CID 145866717
US10265310, Example 45
CID 145866719
1-(3-Chlorophenyl)-3-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]urea
CID 127026146
US10265310, Example 46
CID 134347424
US10265310, Example 40
CID 134347517

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (CID 87318207) is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The InChIKey is REXGOJVKZWUNML-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H26ClF4N3O2/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32/h3-12,15,22-23,33H,13-14,16H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea has a molecular weight of 535.97 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 87318207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).