N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide

C23H21F3N6O3S — CID 46898613

IUPACN-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CCS(=O)C1)c1cncnc1
InChIInChI=1S/C23H21F3N6O3S/c24-23(25,26)18-3-1-2-4-19(18)31-17-6-5-16(29-12-17)11-30-21(34)22(7-8-36(35)13-22)32-20(33)15-9-27-14-28-10-15/h1-6,9-10,12,14,31H,7-8,11,13H2,(H,30,34)(H,32,33)
InChIKeyFKANCTWAQZBHCP-UHFFFAOYSA-N
MW518.52 g/mol
LogP2.57
Rot. Bonds7

About N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide

N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 46898613) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide
PubChem CID46898613
Molecular FormulaC23H21F3N6O3S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC NameN-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CCS(=O)C1)c1cncnc1
InChIInChI=1S/C23H21F3N6O3S/c24-23(25,26)18-3-1-2-4-19(18)31-17-6-5-16(29-12-17)11-30-21(34)22(7-8-36(35)13-22)32-20(33)15-9-27-14-28-10-15/h1-6,9-10,12,14,31H,7-8,11,13H2,(H,30,34)(H,32,33)
InChIKeyFKANCTWAQZBHCP-UHFFFAOYSA-N
XLogP2.57
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899050
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide
CID 46898150
N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 59496517
5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496302
N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496190
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
pyrimidin-5-yl N-[1-[methyl-[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
CID 66616719
1-[2-(5-chloro-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 153025765

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide (CID 46898613) is N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CCS(=O)C1)c1cncnc1.
What is the InChIKey of N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is FKANCTWAQZBHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c24-23(25,26)18-3-1-2-4-19(18)31-17-6-5-16(29-12-17)11-30-21(34)22(7-8-36(35)13-22)32-20(33)15-9-27-14-28-10-15/h1-6,9-10,12,14,31H,7-8,11,13H2,(H,30,34)(H,32,33).
What are the key properties of N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide?
N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-3-[[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]thiolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46898613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).