3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide

C22H22F6N4O2 — CID 163399498

IUPAC3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H22F6N4O2/c1-12(33)29-16-4-2-3-13(9-16)20(34)31-15-7-5-14(6-8-15)30-17-10-18(21(23,24)25)32-19(11-17)22(26,27)28/h2-4,9-11,14-15H,5-8H2,1H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyZHGFVQRAJRZKKB-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.23
Rot. Bonds5

About 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide

3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide (PubChem CID 163399498) has the molecular formula C22H22F6N4O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
PubChem CID163399498
Molecular FormulaC22H22F6N4O2
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC Name3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H22F6N4O2/c1-12(33)29-16-4-2-3-13(9-16)20(34)31-15-7-5-14(6-8-15)30-17-10-18(21(23,24)25)32-19(11-17)22(26,27)28/h2-4,9-11,14-15H,5-8H2,1H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyZHGFVQRAJRZKKB-UHFFFAOYSA-N
XLogP5.23
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
3-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389328
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
3-(dimethylamino)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 167109293
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
CID 163267091
N-[3-(cyclopropylamino)phenyl]acetamide
CID 45119286
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-1H-indole-4-carboxamide
CID 166008900
N-cyclopropyl-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]benzamide
CID 35743719
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
3-[(4-tert-butylbenzoyl)amino]-N-cyclopropylbenzamide
CID 26110808

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide?
The IUPAC name of 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide (CID 163399498) is 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide is CC(=O)Nc1cccc(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide?
The InChIKey is ZHGFVQRAJRZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O2/c1-12(33)29-16-4-2-3-13(9-16)20(34)31-15-7-5-14(6-8-15)30-17-10-18(21(23,24)25)32-19(11-17)22(26,27)28/h2-4,9-11,14-15H,5-8H2,1H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide?
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide has a molecular weight of 488.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 163399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).