1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C24H21F7N4O2 — CID 86655724

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CC#N)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F7N4O2/c1-33(18-10-15(23(26,27)28)9-16(11-18)24(29,30)31)22(37)34(2)20-13-35(21(36)7-8-32)12-19(20)14-3-5-17(25)6-4-14/h3-6,9-11,19-20H,7,12-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyGFIHEUYXJMPGTK-VQTJNVASSA-N
MW530.44 g/mol
LogP5.26
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 86655724) has the molecular formula C24H21F7N4O2 and a molecular weight of 530.44 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID86655724
Molecular FormulaC24H21F7N4O2
Molecular Weight530.44 g/mol
Exact Mass530.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(C(=O)CC#N)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F7N4O2/c1-33(18-10-15(23(26,27)28)9-16(11-18)24(29,30)31)22(37)34(2)20-13-35(21(36)7-8-32)12-19(20)14-3-5-17(25)6-4-14/h3-6,9-11,19-20H,7,12-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyGFIHEUYXJMPGTK-VQTJNVASSA-N
XLogP5.26
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 86655724) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(C(=O)CC#N)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-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is GFIHEUYXJMPGTK-VQTJNVASSA-N. The full InChI is InChI=1S/C24H21F7N4O2/c1-33(18-10-15(23(26,27)28)9-16(11-18)24(29,30)31)22(37)34(2)20-13-35(21(36)7-8-32)12-19(20)14-3-5-17(25)6-4-14/h3-6,9-11,19-20H,7,12-13H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 530.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(2-cyanoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 86655724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).