(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C22H17ClF3N5O3 — CID 136876671

IUPAC(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21
InChIInChI=1S/C22H17ClF3N5O3/c1-10-14(23)6-3-7-15(10)28-19(33)13-9-16(32)29-18-17(13)20(34)31-21(30-18)27-12-5-2-4-11(8-12)22(24,25)26/h2-8,13H,9H2,1H3,(H,28,33)(H3,27,29,30,31,32,34)/t13-/m0/s1
InChIKeyIHEJAQMTHAFPIM-ZDUSSCGKSA-N
MW491.86 g/mol
LogP4.56
Rot. Bonds4

About (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876671) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876671
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21
InChIInChI=1S/C22H17ClF3N5O3/c1-10-14(23)6-3-7-15(10)28-19(33)13-9-16(32)29-18-17(13)20(34)31-21(30-18)27-12-5-2-4-11(8-12)22(24,25)26/h2-8,13H,9H2,1H3,(H,28,33)(H3,27,29,30,31,32,34)/t13-/m0/s1
InChIKeyIHEJAQMTHAFPIM-ZDUSSCGKSA-N
XLogP4.56
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876649
(5S)-N-(3-chloro-4-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876669
(5R)-4,7-dioxo-N-phenyl-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876604
(5S)-N-(4-acetamidophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876629
(5R)-4,7-dioxo-N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876634
(5R)-N-(4-acetylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876630
ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876633
(5R)-2-(3-chloroanilino)-N-(2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876060
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5R)-2-(3-chloroanilino)-N-(2,4-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876105
(5R)-2-(3-chloroanilino)-N-(2-fluoro-4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876142
(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876359

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876671) is (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21.
What is the InChIKey of (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is IHEJAQMTHAFPIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-10-14(23)6-3-7-15(10)28-19(33)13-9-16(32)29-18-17(13)20(34)31-21(30-18)27-12-5-2-4-11(8-12)22(24,25)26/h2-8,13H,9H2,1H3,(H,28,33)(H3,27,29,30,31,32,34)/t13-/m0/s1.
What are the key properties of (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-2-methylphenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).