1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

C27H30F7N3O3S — CID 73265452

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCN(C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O3S/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-41(39,40)12-9-21)16-23(24)17-3-5-20(28)6-4-17/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3/t23-,24+/m0/s1
InChIKeyCSUAYJZRABTSRO-BJKOFHAPSA-N
MW609.61 g/mol
LogP5.79
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (PubChem CID 73265452) has the molecular formula C27H30F7N3O3S and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
PubChem CID73265452
Molecular FormulaC27H30F7N3O3S
Molecular Weight609.61 g/mol
Exact Mass609.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CCN(C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O3S/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-41(39,40)12-9-21)16-23(24)17-3-5-20(28)6-4-17/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3/t23-,24+/m0/s1
InChIKeyCSUAYJZRABTSRO-BJKOFHAPSA-N
XLogP5.79
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea (CID 73265452) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CCN(C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
The InChIKey is CSUAYJZRABTSRO-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H30F7N3O3S/c1-35(22-14-18(26(29,30)31)13-19(15-22)27(32,33)34)25(38)36(2)24-7-10-37(21-8-11-41(39,40)12-9-21)16-23(24)17-3-5-20(28)6-4-17/h3-6,13-15,21,23-24H,7-12,16H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea has a molecular weight of 609.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea is sourced from PubChem (CID 73265452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).