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

C18H19ClF3N5O — CID 139480289

IUPACN-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESC=C(/C=C\C=C/N)/N=C(\N=C\N)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3N5O/c1-11(5-3-4-6-23)26-16(25-10-24)12(2)27-17(28)13-7-14(18(20,21)22)9-15(19)8-13/h3-10,12H,1,23H2,2H3,(H,27,28)(H2,24,25,26)/b5-3-,6-4-/t12-/m0/s1
InChIKeyPYVMRZQJCBACAO-QLZKUNRISA-N
MW413.83 g/mol
LogP3.40
Rot. Bonds6

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

N-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (PubChem CID 139480289) has the molecular formula C18H19ClF3N5O and a molecular weight of 413.83 g/mol. Its IUPAC name is N-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
PubChem CID139480289
Molecular FormulaC18H19ClF3N5O
Molecular Weight413.83 g/mol
Exact Mass413.12
IUPAC NameN-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
SMILESC=C(/C=C\C=C/N)/N=C(\N=C\N)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3N5O/c1-11(5-3-4-6-23)26-16(25-10-24)12(2)27-17(28)13-7-14(18(20,21)22)9-15(19)8-13/h3-10,12H,1,23H2,2H3,(H,27,28)(H2,24,25,26)/b5-3-,6-4-/t12-/m0/s1
InChIKeyPYVMRZQJCBACAO-QLZKUNRISA-N
XLogP3.40
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.40
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,5Z)-6-aminohexa-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,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (CID 139480289) is N-[(2S)-1-[(3Z,5Z)-6-aminohexa-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,5Z)-6-aminohexa-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,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is C=C(/C=C\C=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,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
The InChIKey is PYVMRZQJCBACAO-QLZKUNRISA-N. The full InChI is InChI=1S/C18H19ClF3N5O/c1-11(5-3-4-6-23)26-16(25-10-24)12(2)27-17(28)13-7-14(18(20,21)22)9-15(19)8-13/h3-10,12H,1,23H2,2H3,(H,27,28)(H2,24,25,26)/b5-3-,6-4-/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?
N-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 413.83 g/mol, XLogP of 3.40, 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,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 139480289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).