2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide

C20H18ClF6N3O — CID 121224984

IUPAC2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-14-2-1-3-15(22)16(14)17(31)28-10-13(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,13H,4-7,10H2,(H,28,31)/t13-/m1/s1
InChIKeyBBABFHCUJHALBA-CYBMUJFWSA-N
MW465.83 g/mol
LogP5.63
Rot. Bonds5

About 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide (PubChem CID 121224984) has the molecular formula C20H18ClF6N3O and a molecular weight of 465.83 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide
PubChem CID121224984
Molecular FormulaC20H18ClF6N3O
Molecular Weight465.83 g/mol
Exact Mass465.10
IUPAC Name2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-14-2-1-3-15(22)16(14)17(31)28-10-13(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,13H,4-7,10H2,(H,28,31)/t13-/m1/s1
InChIKeyBBABFHCUJHALBA-CYBMUJFWSA-N
XLogP5.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.83
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide (CID 121224984) is 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide is O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide?
The InChIKey is BBABFHCUJHALBA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClF6N3O/c21-14-2-1-3-15(22)16(14)17(31)28-10-13(11-4-6-19(23,24)7-5-11)12-8-29-18(30-9-12)20(25,26)27/h1-3,8-9,11,13H,4-7,10H2,(H,28,31)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide has a molecular weight of 465.83 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(4,4-difluorocyclohexyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 121224984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).