N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

C20H22ClF3N6O — CID 152919167

IUPACN-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILES[H]/N=C/N=C(\N=C(C=CN)\C=N\[H])C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N6O/c1-12(18(28-11-27)29-17(9-26)4-5-25)30(10-13-2-3-13)19(31)14-6-15(20(22,23)24)8-16(21)7-14/h4-9,11-13,26-27H,2-3,10,25H2,1H3/b5-4?,26-9+,27-11+,28-18-,29-17+
InChIKeyXTVDYACLLBRMNW-DRIXFGOJSA-N
MW454.88 g/mol
LogP4.17
Rot. Bonds8

About N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 152919167) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID152919167
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC NameN-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILES[H]/N=C/N=C(\N=C(C=CN)\C=N\[H])C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N6O/c1-12(18(28-11-27)29-17(9-26)4-5-25)30(10-13-2-3-13)19(31)14-6-15(20(22,23)24)8-16(21)7-14/h4-9,11-13,26-27H,2-3,10,25H2,1H3/b5-4?,26-9+,27-11+,28-18-,29-17+
InChIKeyXTVDYACLLBRMNW-DRIXFGOJSA-N
XLogP4.17
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 152919167) is N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is [H]/N=C/N=C(\N=C(C=CN)\C=N\[H])C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is XTVDYACLLBRMNW-DRIXFGOJSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c1-12(18(28-11-27)29-17(9-26)4-5-25)30(10-13-2-3-13)19(31)14-6-15(20(22,23)24)8-16(21)7-14/h4-9,11-13,26-27H,2-3,10,25H2,1H3/b5-4?,26-9+,27-11+,28-18-,29-17+.
What are the key properties of N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 454.88 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 152919167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).