1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea

C15H18F5N3O2 — CID 129370496

IUPAC1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC(F)F)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F5N3O2/c16-13(17)8-22-14(24)21-7-10-5-6-23(9-10)11-1-3-12(4-2-11)25-15(18,19)20/h1-4,10,13H,5-9H2,(H2,21,22,24)/t10-/m0/s1
InChIKeyJLDANBPADPRRFN-JTQLQIEISA-N
MW367.32 g/mol
LogP2.98
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea

1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea (PubChem CID 129370496) has the molecular formula C15H18F5N3O2 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
PubChem CID129370496
Molecular FormulaC15H18F5N3O2
Molecular Weight367.32 g/mol
Exact Mass367.13
IUPAC Name1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC(F)F)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F5N3O2/c16-13(17)8-22-14(24)21-7-10-5-6-23(9-10)11-1-3-12(4-2-11)25-15(18,19)20/h1-4,10,13H,5-9H2,(H2,21,22,24)/t10-/m0/s1
InChIKeyJLDANBPADPRRFN-JTQLQIEISA-N
XLogP2.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 126805596
2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
CID 166192634
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 121107711
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea (CID 129370496) is 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea is O=C(NCC(F)F)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The InChIKey is JLDANBPADPRRFN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F5N3O2/c16-13(17)8-22-14(24)21-7-10-5-6-23(9-10)11-1-3-12(4-2-11)25-15(18,19)20/h1-4,10,13H,5-9H2,(H2,21,22,24)/t10-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea has a molecular weight of 367.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 129370496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).