(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

C20H20F5N3O3 — CID 97009121

IUPAC(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)NC[C@@H](O)c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C20H20F5N3O3/c1-10-27-15-7-4-12(8-14(15)17(28-10)20(23,24)25)18(30)26-9-16(29)11-2-5-13(6-3-11)31-19(21)22/h2-3,5-6,12,16,19,29H,4,7-9H2,1H3,(H,26,30)/t12-,16+/m0/s1
InChIKeyODHRYGFBMISWLP-BLLLJJGKSA-N
MW445.39 g/mol
LogP3.36
Rot. Bonds6

About (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (PubChem CID 97009121) has the molecular formula C20H20F5N3O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
PubChem CID97009121
Molecular FormulaC20H20F5N3O3
Molecular Weight445.39 g/mol
Exact Mass445.14
IUPAC Name(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)NC[C@@H](O)c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C20H20F5N3O3/c1-10-27-15-7-4-12(8-14(15)17(28-10)20(23,24)25)18(30)26-9-16(29)11-2-5-13(6-3-11)31-19(21)22/h2-3,5-6,12,16,19,29H,4,7-9H2,1H3,(H,26,30)/t12-,16+/m0/s1
InChIKeyODHRYGFBMISWLP-BLLLJJGKSA-N
XLogP3.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-anilinoethyl)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 71853326
2-[cyclopropyl(methyl)amino]-N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]acetamide
CID 111424720
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-6-methylpyridine-3-carboxamide
CID 111424671
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylpropanamide
CID 111424743
1-(dicyclopropylmethyl)-3-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]urea
CID 111424952
N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 111450791
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-methylbenzamide
CID 111424679
(2S,4S)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120623267
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-6-oxopiperidine-3-carboxamide
CID 111422615
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190
5-chloro-N-[(2R)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]thiophene-2-carboxamide
CID 95771032
3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
CID 109495485

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The IUPAC name of (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (CID 97009121) is (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.
What is the SMILES notation for (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The canonical SMILES for (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)NC[C@@H](O)c1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The InChIKey is ODHRYGFBMISWLP-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H20F5N3O3/c1-10-27-15-7-4-12(8-14(15)17(28-10)20(23,24)25)18(30)26-9-16(29)11-2-5-13(6-3-11)31-19(21)22/h2-3,5-6,12,16,19,29H,4,7-9H2,1H3,(H,26,30)/t12-,16+/m0/s1.
What are the key properties of (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
(6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2S)-2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is sourced from PubChem (CID 97009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).