(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

C28H27F3N4O6S — CID 146676538

IUPAC(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
SMILESCS(O)(O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(=O)NC1CC(O)C1
InChIInChI=1S/C28H27F3N4O6S/c1-42(40,41)23-10-15(14-32)8-9-20(23)25-24-21(6-3-7-22(24)37)34(18-5-2-4-16(11-18)28(29,30)31)27(39)35(25)26(38)33-17-12-19(36)13-17/h2,4-5,8-11,17,19,25,36,40-41H,3,6-7,12-13H2,1H3,(H,33,38)/t17?,19?,25-/m1/s1
InChIKeySLEWLTZXFUJRIS-WKBCRJLYSA-N
MW604.61 g/mol
LogP5.54
Rot. Bonds4

About (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

(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 (PubChem CID 146676538) has the molecular formula C28H27F3N4O6S and a molecular weight of 604.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146676538
Molecular FormulaC28H27F3N4O6S
Molecular Weight604.61 g/mol
Exact Mass604.16
IUPAC Name(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
SMILESCS(O)(O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(=O)NC1CC(O)C1
InChIInChI=1S/C28H27F3N4O6S/c1-42(40,41)23-10-15(14-32)8-9-20(23)25-24-21(6-3-7-22(24)37)34(18-5-2-4-16(11-18)28(29,30)31)27(39)35(25)26(38)33-17-12-19(36)13-17/h2,4-5,8-11,17,19,25,36,40-41H,3,6-7,12-13H2,1H3,(H,33,38)/t17?,19?,25-/m1/s1
InChIKeySLEWLTZXFUJRIS-WKBCRJLYSA-N
XLogP5.54
TPSA154.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 146676495
4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 146676518
(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-methylsulfanylphenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 129017107
(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 42642582
(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
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-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(O)(O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(=O)NC1CC(O)C1.
What is the InChIKey of (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?
The InChIKey is SLEWLTZXFUJRIS-WKBCRJLYSA-N. The full InChI is InChI=1S/C28H27F3N4O6S/c1-42(40,41)23-10-15(14-32)8-9-20(23)25-24-21(6-3-7-22(24)37)34(18-5-2-4-16(11-18)28(29,30)31)27(39)35(25)26(38)33-17-12-19(36)13-17/h2,4-5,8-11,17,19,25,36,40-41H,3,6-7,12-13H2,1H3,(H,33,38)/t17?,19?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146676538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).