1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea

C18H21ClF3N3O2 — CID 172888242

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea
SMILESC=CC(=O)N1CCCC(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C18H21ClF3N3O2/c1-3-16(26)25-8-4-5-12(10-25)11(2)23-17(27)24-15-9-13(18(20,21)22)6-7-14(15)19/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,27)
InChIKeyVVAJOKAOAMFCTF-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.29
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea (PubChem CID 172888242) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea
PubChem CID172888242
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea
SMILESC=CC(=O)N1CCCC(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C18H21ClF3N3O2/c1-3-16(26)25-8-4-5-12(10-25)11(2)23-17(27)24-15-9-13(18(20,21)22)6-7-14(15)19/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,27)
InChIKeyVVAJOKAOAMFCTF-UHFFFAOYSA-N
XLogP4.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-(trifluoromethyl)aniline
CID 43307432
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
CID 166413039
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
(2S)-2-(2-adamantylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 8646032
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 165430437

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea (CID 172888242) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea is C=CC(=O)N1CCCC(C(C)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea?
The InChIKey is VVAJOKAOAMFCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-3-16(26)25-8-4-5-12(10-25)11(2)23-17(27)24-15-9-13(18(20,21)22)6-7-14(15)19/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H2,23,24,27).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea has a molecular weight of 403.83 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(1-prop-2-enoylpiperidin-3-yl)ethyl]urea is sourced from PubChem (CID 172888242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).