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

C18H18Cl2F3N5O — CID 139480880

IUPACN-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESC=C(/C=C\C(Cl)=C/N)/N=C(\N=C\N)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18Cl2F3N5O/c1-10(3-4-14(19)8-24)27-16(26-9-25)11(2)28-17(29)12-5-13(18(21,22)23)7-15(20)6-12/h3-9,11H,1,24H2,2H3,(H,28,29)(H2,25,26,27)/b4-3-,14-8+/t11-/m0/s1
InChIKeyCYDDRVIQHNADJH-RBGYACRYSA-N
MW448.28 g/mol
LogP3.97
Rot. Bonds6

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

N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (PubChem CID 139480880) has the molecular formula C18H18Cl2F3N5O and a molecular weight of 448.28 g/mol. Its IUPAC name is N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
PubChem CID139480880
Molecular FormulaC18H18Cl2F3N5O
Molecular Weight448.28 g/mol
Exact Mass447.08
IUPAC NameN-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESC=C(/C=C\C(Cl)=C/N)/N=C(\N=C\N)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H18Cl2F3N5O/c1-10(3-4-14(19)8-24)27-16(26-9-25)11(2)28-17(29)12-5-13(18(21,22)23)7-15(20)6-12/h3-9,11H,1,24H2,2H3,(H,28,29)(H2,25,26,27)/b4-3-,14-8+/t11-/m0/s1
InChIKeyCYDDRVIQHNADJH-RBGYACRYSA-N
XLogP3.97
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.97
H-Bond Donors ≤ 53
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-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (CID 139480880) is N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is C=C(/C=C\C(Cl)=C/N)/N=C(\N=C\N)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
The InChIKey is CYDDRVIQHNADJH-RBGYACRYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O/c1-10(3-4-14(19)8-24)27-16(26-9-25)11(2)28-17(29)12-5-13(18(21,22)23)7-15(20)6-12/h3-9,11H,1,24H2,2H3,(H,28,29)(H2,25,26,27)/b4-3-,14-8+/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 448.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 139480880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).