(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid

C19H19F3N4O4 — CID 162576913

IUPAC(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)c2cc(NC(N)N)cc(C(F)(F)F)c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C19H19F3N4O4/c1-30-15-9-13(4-2-10(15)3-5-16(27)28)25-17(29)11-6-12(19(20,21)22)8-14(7-11)26-18(23)24/h2-9,18,26H,23-24H2,1H3,(H,25,29)(H,27,28)/b5-3+
InChIKeyHIBZISHUEBQLPA-HWKANZROSA-N
MW424.38 g/mol
LogP2.68
Rot. Bonds7

About (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 162576913) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID162576913
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(NC(=O)c2cc(NC(N)N)cc(C(F)(F)F)c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C19H19F3N4O4/c1-30-15-9-13(4-2-10(15)3-5-16(27)28)25-17(29)11-6-12(19(20,21)22)8-14(7-11)26-18(23)24/h2-9,18,26H,23-24H2,1H3,(H,25,29)(H,27,28)/b5-3+
InChIKeyHIBZISHUEBQLPA-HWKANZROSA-N
XLogP2.68
TPSA139.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 46540432
3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54407067
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 35389984
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126415125
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid (CID 162576913) is (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid is COc1cc(NC(=O)c2cc(NC(N)N)cc(C(F)(F)F)c2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is HIBZISHUEBQLPA-HWKANZROSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-30-15-9-13(4-2-10(15)3-5-16(27)28)25-17(29)11-6-12(19(20,21)22)8-14(7-11)26-18(23)24/h2-9,18,26H,23-24H2,1H3,(H,25,29)(H,27,28)/b5-3+.
What are the key properties of (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 424.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(diaminomethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 162576913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).