N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane

C20H22ClF6N3OS2 — CID 167653712

IUPACN-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
SMILESO=C(NC1CCC(Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1.S.S
InChIInChI=1S/C20H18ClF6N3O.2H2S/c21-12-3-1-11(2-4-12)18(31)29-14-7-5-13(6-8-14)28-15-9-16(19(22,23)24)30-17(10-15)20(25,26)27;;/h1-4,9-10,13-14H,5-8H2,(H,28,30)(H,29,31);2*1H2
InChIKeyQYGDUTDDJQBCAA-UHFFFAOYSA-N
MW533.99 g/mol
LogP6.15
Rot. Bonds4

About N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane

N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane (PubChem CID 167653712) has the molecular formula C20H22ClF6N3OS2 and a molecular weight of 533.99 g/mol. Its IUPAC name is N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane.

Molecular Properties

Compound NameN-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
PubChem CID167653712
Molecular FormulaC20H22ClF6N3OS2
Molecular Weight533.99 g/mol
Exact Mass533.08
IUPAC NameN-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
SMILESO=C(NC1CCC(Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1.S.S
InChIInChI=1S/C20H18ClF6N3O.2H2S/c21-12-3-1-11(2-4-12)18(31)29-14-7-5-13(6-8-14)28-15-9-16(19(22,23)24)30-17(10-15)20(25,26)27;;/h1-4,9-10,13-14H,5-8H2,(H,28,30)(H,29,31);2*1H2
InChIKeyQYGDUTDDJQBCAA-UHFFFAOYSA-N
XLogP6.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899
N-[4-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide;cyclopropylboronic acid;N-[4-[[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-fluorobenzamide
CID 167586237
N-[(1R,3S)-3-aminocyclohexyl]benzamide;N-[(1R,3S)-3-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide;4-chloro-2,6-bis(trifluoromethyl)pyridine;hydrochloride
CID 167626053
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-1H-indole-4-carboxamide
CID 166008900
N-cyclopropyl-4-[2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 172890418
aniline;N-[4-[[2-anilino-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;N-[4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 167644346
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
CID 163267091
3-(dimethylamino)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 167109293
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxamide
CID 163267359
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane?
The IUPAC name of N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane (CID 167653712) is N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane.
What is the SMILES notation for N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane?
The canonical SMILES for N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane is O=C(NC1CCC(Nc2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1.S.S.
What is the InChIKey of N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane?
The InChIKey is QYGDUTDDJQBCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O.2H2S/c21-12-3-1-11(2-4-12)18(31)29-14-7-5-13(6-8-14)28-15-9-16(19(22,23)24)30-17(10-15)20(25,26)27;;/h1-4,9-10,13-14H,5-8H2,(H,28,30)(H,29,31);2*1H2.
What are the key properties of N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane?
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane has a molecular weight of 533.99 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane is sourced from PubChem (CID 167653712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).