1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

C19H21F3N4O3 — CID 121142878

IUPAC1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCOc1cc(NC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc(OC)c1
InChIInChI=1S/C19H21F3N4O3/c1-28-15-7-14(8-16(9-15)29-2)25-18(27)24-13-5-6-26(11-13)17-4-3-12(10-23-17)19(20,21)22/h3-4,7-10,13H,5-6,11H2,1-2H3,(H2,24,25,27)
InChIKeyFSGNSRFQRNIWSN-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.52
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea

1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (PubChem CID 121142878) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
PubChem CID121142878
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
SMILESCOc1cc(NC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc(OC)c1
InChIInChI=1S/C19H21F3N4O3/c1-28-15-7-14(8-16(9-15)29-2)25-18(27)24-13-5-6-26(11-13)17-4-3-12(10-23-17)19(20,21)22/h3-4,7-10,13H,5-6,11H2,1-2H3,(H2,24,25,27)
InChIKeyFSGNSRFQRNIWSN-UHFFFAOYSA-N
XLogP3.52
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea (CID 121142878) is 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is COc1cc(NC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
The InChIKey is FSGNSRFQRNIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-28-15-7-14(8-16(9-15)29-2)25-18(27)24-13-5-6-26(11-13)17-4-3-12(10-23-17)19(20,21)22/h3-4,7-10,13H,5-6,11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea?
1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea has a molecular weight of 410.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 121142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).