N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide

C20H28F3N5O3 — CID 143935259

IUPACN-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(\C)N)c1OC1CCNC1
InChIInChI=1S/C20H28F3N5O3/c1-12(24)26-7-4-3-5-18(30)28-17-10-14(20(21,22)23)9-16(27-13(2)29)19(17)31-15-6-8-25-11-15/h9-10,15,25H,3-8,11H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)
InChIKeyCETFZOZNYDZEKB-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.89
Rot. Bonds9

About N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide

N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide (PubChem CID 143935259) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide.

Molecular Properties

Compound NameN-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide
PubChem CID143935259
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC NameN-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide
SMILESCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(\C)N)c1OC1CCNC1
InChIInChI=1S/C20H28F3N5O3/c1-12(24)26-7-4-3-5-18(30)28-17-10-14(20(21,22)23)9-16(27-13(2)29)19(17)31-15-6-8-25-11-15/h9-10,15,25H,3-8,11H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)
InChIKeyCETFZOZNYDZEKB-UHFFFAOYSA-N
XLogP2.89
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 123896823
5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide
CID 56848441
N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
CID 118438588
N'-[5-[3-[[2-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]anilino]acetyl]amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamimidoyl iodide
CID 162586950
[3-[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-5-(trifluoromethyl)phenyl]carbamic acid
CID 90217557
5-(1-aminoethylideneamino)-N-[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]pentanamide;5-(1-aminoethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide;1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide;4,6-bis(2-aminoethoxy)-1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 161382936
4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
CID 122591460
2-pyrrolidin-3-yloxy-5-(trifluoromethyl)benzene-1,3-diamine
CID 59268463
N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide
CID 137052189
8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
CID 158939476
2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 91097045
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119707018

Frequently Asked Questions

What is the IUPAC name of N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide?
The IUPAC name of N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide (CID 143935259) is N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide.
What is the SMILES notation for N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide?
The canonical SMILES for N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide is CC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)CCCC/N=C(\C)N)c1OC1CCNC1.
What is the InChIKey of N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide?
The InChIKey is CETFZOZNYDZEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O3/c1-12(24)26-7-4-3-5-18(30)28-17-10-14(20(21,22)23)9-16(27-13(2)29)19(17)31-15-6-8-25-11-15/h9-10,15,25H,3-8,11H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30).
What are the key properties of N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide?
N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide has a molecular weight of 443.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide is sourced from PubChem (CID 143935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).