2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide

C21H20ClF6N3O — CID 58317319

IUPAC2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2cncc(C(F)(F)F)c2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20ClF6N3O/c22-18-6-3-13(20(23,24)25)8-17(18)19(32)31-15-4-1-12(2-5-15)9-30-16-7-14(10-29-11-16)21(26,27)28/h3,6-8,10-12,15,30H,1-2,4-5,9H2,(H,31,32)
InChIKeySKMZEGJMNJWPFZ-UHFFFAOYSA-N
MW479.85 g/mol
LogP6.17
Rot. Bonds5

About 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide

2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide (PubChem CID 58317319) has the molecular formula C21H20ClF6N3O and a molecular weight of 479.85 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
PubChem CID58317319
Molecular FormulaC21H20ClF6N3O
Molecular Weight479.85 g/mol
Exact Mass479.12
IUPAC Name2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2cncc(C(F)(F)F)c2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H20ClF6N3O/c22-18-6-3-13(20(23,24)25)8-17(18)19(32)31-15-4-1-12(2-5-15)9-30-16-7-14(10-29-11-16)21(26,27)28/h3,6-8,10-12,15,30H,1-2,4-5,9H2,(H,31,32)
InChIKeySKMZEGJMNJWPFZ-UHFFFAOYSA-N
XLogP6.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide (CID 58317319) is 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide is O=C(NC1CCC(CNc2cncc(C(F)(F)F)c2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is SKMZEGJMNJWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF6N3O/c22-18-6-3-13(20(23,24)25)8-17(18)19(32)31-15-4-1-12(2-5-15)9-30-16-7-14(10-29-11-16)21(26,27)28/h3,6-8,10-12,15,30H,1-2,4-5,9H2,(H,31,32).
What are the key properties of 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide?
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 479.85 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 58317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).