2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide

C20H21ClF4N4O — CID 163609289

IUPAC2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
SMILESCc1cccc(Cl)c1C(=O)NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1
InChIInChI=1S/C20H21ClF4N4O/c1-12-3-2-4-15(21)17(12)18(30)26-11-16(29-7-5-14(22)6-8-29)13-9-27-19(28-10-13)20(23,24)25/h2-4,9-10,14,16H,5-8,11H2,1H3,(H,26,30)
InChIKeyHEMYJYUNMTWUKH-UHFFFAOYSA-N
MW444.86 g/mol
LogP4.36
Rot. Bonds5

About 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide

2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide (PubChem CID 163609289) has the molecular formula C20H21ClF4N4O and a molecular weight of 444.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
PubChem CID163609289
Molecular FormulaC20H21ClF4N4O
Molecular Weight444.86 g/mol
Exact Mass444.13
IUPAC Name2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide
SMILESCc1cccc(Cl)c1C(=O)NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1
InChIInChI=1S/C20H21ClF4N4O/c1-12-3-2-4-15(21)17(12)18(30)26-11-16(29-7-5-14(22)6-8-29)13-9-27-19(28-10-13)20(23,24)25/h2-4,9-10,14,16H,5-8,11H2,1H3,(H,26,30)
InChIKeyHEMYJYUNMTWUKH-UHFFFAOYSA-N
XLogP4.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
CID 88954231
6-chloro-2-[(3R)-3-hydroxycyclopentyl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228374
6-chloro-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228359
6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 76709218
2-(butan-2-ylamino)-6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228356
6-chloro-2-(2-methylmorpholin-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228139
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 76709189
N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]isoquinoline-5-carboxamide
CID 58227869
2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide
CID 121224984
2-[(3S)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228319
2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228332
6-chloro-2-[(4-fluorophenyl)methylamino]-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide (CID 163609289) is 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide is Cc1cccc(Cl)c1C(=O)NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1.
What is the InChIKey of 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide?
The InChIKey is HEMYJYUNMTWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N4O/c1-12-3-2-4-15(21)17(12)18(30)26-11-16(29-7-5-14(22)6-8-29)13-9-27-19(28-10-13)20(23,24)25/h2-4,9-10,14,16H,5-8,11H2,1H3,(H,26,30).
What are the key properties of 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide?
2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide has a molecular weight of 444.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-fluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylbenzamide is sourced from PubChem (CID 163609289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).