4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

C29H27F3N4O4 — CID 146676525

IUPAC4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CCCC[C@@H]2O)cc1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)19-5-3-6-20(15-19)35-22-8-4-10-24(38)25(22)26(18-13-11-17(16-33)12-14-18)36(28(35)40)27(39)34-21-7-1-2-9-23(21)37/h3,5-6,11-15,21,23,26,37H,1-2,4,7-10H2,(H,34,39)/t21?,23-,26?/m0/s1
InChIKeyQUUCQKJNCFJLTM-JEPVQIMHSA-N
MW552.55 g/mol
LogP5.58
Rot. Bonds3

About 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (PubChem CID 146676525) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
PubChem CID146676525
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Name4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CCCC[C@@H]2O)cc1
InChIInChI=1S/C29H27F3N4O4/c30-29(31,32)19-5-3-6-20(15-19)35-22-8-4-10-24(38)25(22)26(18-13-11-17(16-33)12-14-18)36(28(35)40)27(39)34-21-7-1-2-9-23(21)37/h3,5-6,11-15,21,23,26,37H,1-2,4,7-10H2,(H,34,39)/t21?,23-,26?/m0/s1
InChIKeyQUUCQKJNCFJLTM-JEPVQIMHSA-N
XLogP5.58
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676518
(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
(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-[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
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
CID 146676391
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-(2,2-dimethylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676539
(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
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
(4S)-4-(4-cyano-2-methylsulfanylphenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 129017107
(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 123504747

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (CID 146676525) is 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CCCC[C@@H]2O)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?
The InChIKey is QUUCQKJNCFJLTM-JEPVQIMHSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)19-5-3-6-20(15-19)35-22-8-4-10-24(38)25(22)26(18-13-11-17(16-33)12-14-18)36(28(35)40)27(39)34-21-7-1-2-9-23(21)37/h3,5-6,11-15,21,23,26,37H,1-2,4,7-10H2,(H,34,39)/t21?,23-,26?/m0/s1.
What are the key properties of 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?
4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[(2S)-2-hydroxycyclohexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is sourced from PubChem (CID 146676525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).