N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

C22H24ClF4N5O — CID 139480902

IUPACN-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESC=C(/N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1)/C(F)=C\C=C/N
InChIInChI=1S/C22H24ClF4N5O/c1-13(19(24)4-3-7-28)31-20(30-12-29)14(2)32(11-15-5-6-15)21(33)16-8-17(22(25,26)27)10-18(23)9-16/h3-4,7-10,12,14-15H,1,5-6,11,28H2,2H3,(H2,29,30,31)/b7-3-,19-4+
InChIKeyUUDKCQWNGSYSBI-YLQYCGBPSA-N
MW485.91 g/mol
LogP4.82
Rot. Bonds8

About N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 139480902) has the molecular formula C22H24ClF4N5O and a molecular weight of 485.91 g/mol. Its IUPAC name is N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID139480902
Molecular FormulaC22H24ClF4N5O
Molecular Weight485.91 g/mol
Exact Mass485.16
IUPAC NameN-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESC=C(/N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1)/C(F)=C\C=C/N
InChIInChI=1S/C22H24ClF4N5O/c1-13(19(24)4-3-7-28)31-20(30-12-29)14(2)32(11-15-5-6-15)21(33)16-8-17(22(25,26)27)10-18(23)9-16/h3-4,7-10,12,14-15H,1,5-6,11,28H2,2H3,(H2,29,30,31)/b7-3-,19-4+
InChIKeyUUDKCQWNGSYSBI-YLQYCGBPSA-N
XLogP4.82
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 139480902) is N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is C=C(/N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1)/C(F)=C\C=C/N.
What is the InChIKey of N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is UUDKCQWNGSYSBI-YLQYCGBPSA-N. The full InChI is InChI=1S/C22H24ClF4N5O/c1-13(19(24)4-3-7-28)31-20(30-12-29)14(2)32(11-15-5-6-15)21(33)16-8-17(22(25,26)27)10-18(23)9-16/h3-4,7-10,12,14-15H,1,5-6,11,28H2,2H3,(H2,29,30,31)/b7-3-,19-4+.
What are the key properties of N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 485.91 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 139480902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).