N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide

C19H17Cl2F3N6O — CID 23729713

IUPACN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(/N=C(\NC#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1
InChIInChI=1S/C19H17Cl2F3N6O/c1-11-4-3-5-12(8-11)15(31)29-16(18(2,20)21)30-17(27-10-25)28-13-6-7-14(26-9-13)19(22,23)24/h3-9,16H,1-2H3,(H,29,31)(H2,27,28,30)
InChIKeyREVUUXVVHSKXSP-UHFFFAOYSA-N
MW473.29 g/mol
LogP4.20
Rot. Bonds5

About N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide

N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide (PubChem CID 23729713) has the molecular formula C19H17Cl2F3N6O and a molecular weight of 473.29 g/mol. Its IUPAC name is N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide
PubChem CID23729713
Molecular FormulaC19H17Cl2F3N6O
Molecular Weight473.29 g/mol
Exact Mass472.08
IUPAC NameN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(/N=C(\NC#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1
InChIInChI=1S/C19H17Cl2F3N6O/c1-11-4-3-5-12(8-11)15(31)29-16(18(2,20)21)30-17(27-10-25)28-13-6-7-14(26-9-13)19(22,23)24/h3-9,16H,1-2H3,(H,29,31)(H2,27,28,30)
InChIKeyREVUUXVVHSKXSP-UHFFFAOYSA-N
XLogP4.20
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2,2-dichloro-1-[(E)-[(cyanoamino)-[(6-fluoro-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 22771084
3-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 21241239
N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 74111202
N-[2,2-dichloro-1-[(Z)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]-3,5-difluorobenzamide
CID 10298327
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
4-chloro-N-[2,2-dichloro-1-[(E)-[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 22770907
4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(6-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 23729617
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 74002893
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide?
The IUPAC name of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide (CID 23729713) is N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide.
What is the SMILES notation for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide?
The canonical SMILES for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(/N=C(\NC#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1.
What is the InChIKey of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide?
The InChIKey is REVUUXVVHSKXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N6O/c1-11-4-3-5-12(8-11)15(31)29-16(18(2,20)21)30-17(27-10-25)28-13-6-7-14(26-9-13)19(22,23)24/h3-9,16H,1-2H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide?
N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide has a molecular weight of 473.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[[6-(trifluoromethyl)-3-pyridinyl]amino]methylidene]amino]propyl]-3-methylbenzamide is sourced from PubChem (CID 23729713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).