1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C27H28ClF6N3O2 — CID 86655892

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF6N3O2/c1-35(21-12-18(27(32,33)34)11-19(28)13-21)25(39)36(2)23-15-37(14-22(23)16-3-5-20(29)6-4-16)24(38)17-7-9-26(30,31)10-8-17/h3-6,11-13,17,22-23H,7-10,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyMBWSHCWQLGTPJH-XZOQPEGZSA-N
MW575.98 g/mol
LogP6.81
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655892) has the molecular formula C27H28ClF6N3O2 and a molecular weight of 575.98 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655892
Molecular FormulaC27H28ClF6N3O2
Molecular Weight575.98 g/mol
Exact Mass575.18
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF6N3O2/c1-35(21-12-18(27(32,33)34)11-19(28)13-21)25(39)36(2)23-15-37(14-22(23)16-3-5-20(29)6-4-16)24(38)17-7-9-26(30,31)10-8-17/h3-6,11-13,17,22-23H,7-10,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyMBWSHCWQLGTPJH-XZOQPEGZSA-N
XLogP6.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655892) is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(F)cc1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is MBWSHCWQLGTPJH-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28ClF6N3O2/c1-35(21-12-18(27(32,33)34)11-19(28)13-21)25(39)36(2)23-15-37(14-22(23)16-3-5-20(29)6-4-16)24(38)17-7-9-26(30,31)10-8-17/h3-6,11-13,17,22-23H,7-10,14-15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 575.98 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).