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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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).