1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H18F5N3O2 — CID 48955806

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCc1ccccc1OC(F)F)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H18F5N3O2/c16-13(17)25-12-4-2-1-3-10(12)7-21-14(24)22-11-5-6-23(8-11)9-15(18,19)20/h1-4,11,13H,5-9H2,(H2,21,22,24)
InChIKeyOUWFKPOKQRLSOS-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.72
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 48955806) has the molecular formula C15H18F5N3O2 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID48955806
Molecular FormulaC15H18F5N3O2
Molecular Weight367.32 g/mol
Exact Mass367.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCc1ccccc1OC(F)F)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H18F5N3O2/c16-13(17)25-12-4-2-1-3-10(12)7-21-14(24)22-11-5-6-23(8-11)9-15(18,19)20/h1-4,11,13H,5-9H2,(H2,21,22,24)
InChIKeyOUWFKPOKQRLSOS-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 48957306
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 110910587
N-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 110895568
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
5-(difluoromethoxy)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 97160979
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 52511042
N-[[2-(difluoromethoxy)phenyl]methyl]-2-phenylpyrrolidine-1-carboxamide
CID 87003187

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 48955806) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NCc1ccccc1OC(F)F)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is OUWFKPOKQRLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5N3O2/c16-13(17)25-12-4-2-1-3-10(12)7-21-14(24)22-11-5-6-23(8-11)9-15(18,19)20/h1-4,11,13H,5-9H2,(H2,21,22,24).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 367.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 48955806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).