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

C35H37ClF4N4O4 — CID 67232243

IUPAC1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(-c4ccc(Cl)cc4)ccc3OC(F)(F)F)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H37ClF4N4O4/c1-22(45)43-17-14-25(15-18-43)33(46)44-19-16-30(29(21-44)24-6-11-28(37)12-7-24)41(2)34(47)42(3)31-20-26(23-4-9-27(36)10-5-23)8-13-32(31)48-35(38,39)40/h4-13,20,25,29-30H,14-19,21H2,1-3H3/t29-,30+/m0/s1
InChIKeyZNLRHOIJYCNIGQ-XZWHSSHBSA-N
MW689.15 g/mol
LogP7.18
Rot. Bonds6

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

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea (PubChem CID 67232243) has the molecular formula C35H37ClF4N4O4 and a molecular weight of 689.15 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea
PubChem CID67232243
Molecular FormulaC35H37ClF4N4O4
Molecular Weight689.15 g/mol
Exact Mass688.24
IUPAC Name1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(-c4ccc(Cl)cc4)ccc3OC(F)(F)F)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H37ClF4N4O4/c1-22(45)43-17-14-25(15-18-43)33(46)44-19-16-30(29(21-44)24-6-11-28(37)12-7-24)41(2)34(47)42(3)31-20-26(23-4-9-27(36)10-5-23)8-13-32(31)48-35(38,39)40/h4-13,20,25,29-30H,14-19,21H2,1-3H3/t29-,30+/m0/s1
InChIKeyZNLRHOIJYCNIGQ-XZWHSSHBSA-N
XLogP7.18
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea (CID 67232243) is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(-c4ccc(Cl)cc4)ccc3OC(F)(F)F)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea?
The InChIKey is ZNLRHOIJYCNIGQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H37ClF4N4O4/c1-22(45)43-17-14-25(15-18-43)33(46)44-19-16-30(29(21-44)24-6-11-28(37)12-7-24)41(2)34(47)42(3)31-20-26(23-4-9-27(36)10-5-23)8-13-32(31)48-35(38,39)40/h4-13,20,25,29-30H,14-19,21H2,1-3H3/t29-,30+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea?
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea has a molecular weight of 689.15 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 67232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).