2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide

C18H16F3N3O2 — CID 175885983

IUPAC2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=C(Cc1nc2c(c(-c3ccc(OC(F)(F)F)cc3)n1)CCC2)C(N)=O
InChIInChI=1S/C18H16F3N3O2/c1-10(17(22)25)9-15-23-14-4-2-3-13(14)16(24-15)11-5-7-12(8-6-11)26-18(19,20)21/h5-8H,1-4,9H2,(H2,22,25)
InChIKeyQABRSMIZSICLCB-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.11
Rot. Bonds5

About 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide

2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide (PubChem CID 175885983) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide
PubChem CID175885983
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide
SMILESC=C(Cc1nc2c(c(-c3ccc(OC(F)(F)F)cc3)n1)CCC2)C(N)=O
InChIInChI=1S/C18H16F3N3O2/c1-10(17(22)25)9-15-23-14-4-2-3-13(14)16(24-15)11-5-7-12(8-6-11)26-18(19,20)21/h5-8H,1-4,9H2,(H2,22,25)
InChIKeyQABRSMIZSICLCB-UHFFFAOYSA-N
XLogP3.11
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]methanamine
CID 168825447
4-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 141360128
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 107105157
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclopentane-1-carboxamide
CID 18006320
[2,6-bis[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 134618312
[2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl] carbamate
CID 175160197
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
4-[3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 68595845
5-amino-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 151499726
2-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089301
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide (CID 175885983) is 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide is C=C(Cc1nc2c(c(-c3ccc(OC(F)(F)F)cc3)n1)CCC2)C(N)=O.
What is the InChIKey of 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide?
The InChIKey is QABRSMIZSICLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10(17(22)25)9-15-23-14-4-2-3-13(14)16(24-15)11-5-7-12(8-6-11)26-18(19,20)21/h5-8H,1-4,9H2,(H2,22,25).
What are the key properties of 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide?
2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide has a molecular weight of 363.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 175885983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).