(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

C24H19F3N4O4 — CID 90311552

IUPAC(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
SMILESN#Cc1ccc([C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCO)cc1
InChIInChI=1S/C24H19F3N4O4/c25-24(26,27)16-2-1-3-17(12-16)30-18-8-9-19(33)20(18)21(15-6-4-14(13-28)5-7-15)31(23(30)35)22(34)29-10-11-32/h1-7,12,21,32H,8-11H2,(H,29,34)/t21-/m0/s1
InChIKeyRHCHMWZVWBTKKC-NRFANRHFSA-N
MW484.43 g/mol
LogP3.88
Rot. Bonds4

About (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (PubChem CID 90311552) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
PubChem CID90311552
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
SMILESN#Cc1ccc([C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCO)cc1
InChIInChI=1S/C24H19F3N4O4/c25-24(26,27)16-2-1-3-17(12-16)30-18-8-9-19(33)20(18)21(15-6-4-14(13-28)5-7-15)31(23(30)35)22(34)29-10-11-32/h1-7,12,21,32H,8-11H2,(H,29,34)/t21-/m0/s1
InChIKeyRHCHMWZVWBTKKC-NRFANRHFSA-N
XLogP3.88
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide with MolForge

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Related Compounds

4-(4-cyanophenyl)-N-cyclopropyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676513
4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676525
4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile;4-(4-cyanophenyl)-2,5-dioxo-N-propyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 161262110
4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676518
4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 118911686
(4R)-4-(4-cyano-2-methylphenyl)-N-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 118857370
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-N-(2,2-dimethylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676539
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
CID 146676391
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
CID 90373738
4-[3-(oxan-4-ylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 90379123
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-N-(3-hydroxycyclobutyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676538
4-(4-cyano-2-methylphenyl)-N-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-quinazoline-3-carboxamide
CID 123880625

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The IUPAC name of (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (CID 90311552) is (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.
What is the SMILES notation for (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The canonical SMILES for (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is N#Cc1ccc([C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NCCO)cc1.
What is the InChIKey of (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
The InChIKey is RHCHMWZVWBTKKC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c25-24(26,27)16-2-1-3-17(12-16)30-18-8-9-19(33)20(18)21(15-6-4-14(13-28)5-7-15)31(23(30)35)22(34)29-10-11-32/h1-7,12,21,32H,8-11H2,(H,29,34)/t21-/m0/s1.
What are the key properties of (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?
(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is sourced from PubChem (CID 90311552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).