N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

C30H16F10N4O6S2 — CID 42631207

IUPACN-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)N(SSN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F
InChIInChI=1S/C30H16F10N4O6S2/c31-19-3-1-4-20(32)23(19)25(45)41-27(47)43(15-7-11-17(12-8-15)49-29(35,36)37)51-52-44(16-9-13-18(14-10-16)50-30(38,39)40)28(48)42-26(46)24-21(33)5-2-6-22(24)34/h1-14H,(H,41,45,47)(H,42,46,48)
InChIKeyNOHKGPDVRKULMW-UHFFFAOYSA-N
MW782.59 g/mol
LogP8.66
Rot. Bonds9

About N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 42631207) has the molecular formula C30H16F10N4O6S2 and a molecular weight of 782.59 g/mol. Its IUPAC name is N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID42631207
Molecular FormulaC30H16F10N4O6S2
Molecular Weight782.59 g/mol
Exact Mass782.04
IUPAC NameN-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)N(SSN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F
InChIInChI=1S/C30H16F10N4O6S2/c31-19-3-1-4-20(32)23(19)25(45)41-27(47)43(15-7-11-17(12-8-15)49-29(35,36)37)51-52-44(16-9-13-18(14-10-16)50-30(38,39)40)28(48)42-26(46)24-21(33)5-2-6-22(24)34/h1-14H,(H,41,45,47)(H,42,46,48)
InChIKeyNOHKGPDVRKULMW-UHFFFAOYSA-N
XLogP8.66
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.59
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
N-(fluoroamino)sulfanyl-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 144921521
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785
(2,6-difluorobenzoyl)carbamic acid;hydrochloride
CID 70544596
N-acetyl-2,6-difluorobenzamide
CID 2805165
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
2-chloro-6-fluoro-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55581074
2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685
N-[[4,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]-2-fluoro-6-methoxybenzamide
CID 56986753
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962

Frequently Asked Questions

What is the IUPAC name of N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (CID 42631207) is N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is O=C(NC(=O)N(SSN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F.
What is the InChIKey of N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is NOHKGPDVRKULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F10N4O6S2/c31-19-3-1-4-20(32)23(19)25(45)41-27(47)43(15-7-11-17(12-8-15)49-29(35,36)37)51-52-44(16-9-13-18(14-10-16)50-30(38,39)40)28(48)42-26(46)24-21(33)5-2-6-22(24)34/h1-14H,(H,41,45,47)(H,42,46,48).
What are the key properties of N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 782.59 g/mol, XLogP of 8.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[N-[(2,6-difluorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]disulfanyl]-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42631207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).