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

C30H30F7N5O3 — CID 123740372

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C(=O)C2CCN(C(=O)CC#N)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F7N5O3/c1-39(23-14-20(29(32,33)34)13-21(15-23)30(35,36)37)28(45)40(2)25-17-42(16-24(25)18-3-5-22(31)6-4-18)27(44)19-8-11-41(12-9-19)26(43)7-10-38/h3-6,13-15,19,24-25H,7-9,11-12,16-17H2,1-2H3
InChIKeyWYRPZFYYOZWCTQ-UHFFFAOYSA-N
MW641.59 g/mol
LogP5.50
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 123740372) has the molecular formula C30H30F7N5O3 and a molecular weight of 641.59 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID123740372
Molecular FormulaC30H30F7N5O3
Molecular Weight641.59 g/mol
Exact Mass641.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C(=O)C2CCN(C(=O)CC#N)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F7N5O3/c1-39(23-14-20(29(32,33)34)13-21(15-23)30(35,36)37)28(45)40(2)25-17-42(16-24(25)18-3-5-22(31)6-4-18)27(44)19-8-11-41(12-9-19)26(43)7-10-38/h3-6,13-15,19,24-25H,7-9,11-12,16-17H2,1-2H3
InChIKeyWYRPZFYYOZWCTQ-UHFFFAOYSA-N
XLogP5.50
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 123740372) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)C1CN(C(=O)C2CCN(C(=O)CC#N)CC2)CC1c1ccc(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-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is WYRPZFYYOZWCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7N5O3/c1-39(23-14-20(29(32,33)34)13-21(15-23)30(35,36)37)28(45)40(2)25-17-42(16-24(25)18-3-5-22(31)6-4-18)27(44)19-8-11-41(12-9-19)26(43)7-10-38/h3-6,13-15,19,24-25H,7-9,11-12,16-17H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 641.59 g/mol, XLogP of 5.50, 5 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-[1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 123740372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).