[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea

C14H16F3N3O2 — CID 56826500

IUPAC[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
SMILESNC(=O)NCC1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H16F3N3O2/c15-10-5-8(6-11(16)12(10)17)13(21)20-4-2-1-3-9(20)7-19-14(18)22/h5-6,9H,1-4,7H2,(H3,18,19,22)
InChIKeyIHLASULHYGWECV-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.77
Rot. Bonds3

About [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea

[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea (PubChem CID 56826500) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea.

Molecular Properties

Compound Name[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
PubChem CID56826500
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
SMILESNC(=O)NCC1CCCCN1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H16F3N3O2/c15-10-5-8(6-11(16)12(10)17)13(21)20-4-2-1-3-9(20)7-19-14(18)22/h5-6,9H,1-4,7H2,(H3,18,19,22)
InChIKeyIHLASULHYGWECV-UHFFFAOYSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
[(2R)-1-[3-(trifluoromethyl)benzoyl]piperidin-2-yl]methylurea
CID 95294540
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637
[3,5-difluoro-4-(methylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 63187071
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
methyl (2R)-1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 79835988
methyl 1-(3,4,5-trifluorobenzoyl)piperidine-2-carboxylate
CID 63188918
[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea
CID 95593964
[1-(4-aminobutanoyl)piperidin-2-yl]methylurea
CID 119313337

Frequently Asked Questions

What is the IUPAC name of [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea?
The IUPAC name of [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea (CID 56826500) is [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea.
What is the SMILES notation for [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea?
The canonical SMILES for [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea is NC(=O)NCC1CCCCN1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea?
The InChIKey is IHLASULHYGWECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-10-5-8(6-11(16)12(10)17)13(21)20-4-2-1-3-9(20)7-19-14(18)22/h5-6,9H,1-4,7H2,(H3,18,19,22).
What are the key properties of [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea?
[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea has a molecular weight of 315.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea is sourced from PubChem (CID 56826500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).