1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C14H26F3N3O — CID 164633063

IUPAC1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCN(C(=O)N(CC)[C@H]1CCN(CC(F)(F)F)C1)C(C)C
InChIInChI=1S/C14H26F3N3O/c1-5-19(11(3)4)13(21)20(6-2)12-7-8-18(9-12)10-14(15,16)17/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeySTDQSQBGKYRDJC-LBPRGKRZSA-N
MW309.38 g/mol
LogP2.80
Rot. Bonds5

About 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 164633063) has the molecular formula C14H26F3N3O and a molecular weight of 309.38 g/mol. Its IUPAC name is 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID164633063
Molecular FormulaC14H26F3N3O
Molecular Weight309.38 g/mol
Exact Mass309.20
IUPAC Name1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCN(C(=O)N(CC)[C@H]1CCN(CC(F)(F)F)C1)C(C)C
InChIInChI=1S/C14H26F3N3O/c1-5-19(11(3)4)13(21)20(6-2)12-7-8-18(9-12)10-14(15,16)17/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeySTDQSQBGKYRDJC-LBPRGKRZSA-N
XLogP2.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

3-(dimethylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 110470361
1-Butan-2-yl-3-methylimidazolidin-2-one
CID 101464581
4-(2,2-Difluoroethyl)-1,3-dimethylimidazolidin-2-one
CID 67253577
4-(2-Fluoroethyl)-1,3-dimethylimidazolidin-2-one
CID 67255469
4-(Difluoromethyl)-1,3-dimethylimidazolidin-2-one
CID 67256131
1-Methyl-4,5-di(propan-2-yl)-3-(2,2,2-trifluoroethyl)imidazolidin-2-one
CID 124032612
(4-Propan-2-ylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 126752722
(3-Fluoropyrrolidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752723
[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 146478729
(3-fluoropyrrolidin-1-yl)-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 146514106
3-(dimethylamino)-4-fluoro-N,N-dimethylpyrrolidine-1-carboxamide
CID 156736805
3-fluoro-N-methyl-4-[methyl(propan-2-yl)amino]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 158561696

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 164633063) is 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCN(C(=O)N(CC)[C@H]1CCN(CC(F)(F)F)C1)C(C)C.
What is the InChIKey of 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is STDQSQBGKYRDJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26F3N3O/c1-5-19(11(3)4)13(21)20(6-2)12-7-8-18(9-12)10-14(15,16)17/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 309.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-propan-2-yl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 164633063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).