N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide

C14H19F2N5O2 — CID 54212111

IUPACN-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide
SMILESCC(=O)NCC(F)(F)C(=O)[C@@H](N)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C14H19F2N5O2/c1-8(22)20-7-14(15,16)12(23)11(17)6-9-2-4-10(5-3-9)21-13(18)19/h2-5,11H,6-7,17H2,1H3,(H,20,22)(H4,18,19,21)/t11-/m0/s1
InChIKeyPWQMBINHVNCPFZ-NSHDSACASA-N
MW327.34 g/mol
LogP-0.20
Rot. Bonds7

About N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide

N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide (PubChem CID 54212111) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide
PubChem CID54212111
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC NameN-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide
SMILESCC(=O)NCC(F)(F)C(=O)[C@@H](N)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C14H19F2N5O2/c1-8(22)20-7-14(15,16)12(23)11(17)6-9-2-4-10(5-3-9)21-13(18)19/h2-5,11H,6-7,17H2,1H3,(H,20,22)(H4,18,19,21)/t11-/m0/s1
InChIKeyPWQMBINHVNCPFZ-NSHDSACASA-N
XLogP-0.20
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide
CID 70069113
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
CID 131975215
2-amino-3-(4-hydroxyphenyl)-N-(4,4,4-trifluorobutyl)propanamide
CID 114350635
(2S)-2-amino-3-[4-(hydrazinylmethylideneamino)phenyl]propanoic acid
CID 71409434
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
(2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid
CID 162130971

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide?
The IUPAC name of N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide (CID 54212111) is N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide.
What is the SMILES notation for N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide?
The canonical SMILES for N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide is CC(=O)NCC(F)(F)C(=O)[C@@H](N)Cc1ccc(N=C(N)N)cc1.
What is the InChIKey of N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide?
The InChIKey is PWQMBINHVNCPFZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-8(22)20-7-14(15,16)12(23)11(17)6-9-2-4-10(5-3-9)21-13(18)19/h2-5,11H,6-7,17H2,1H3,(H,20,22)(H4,18,19,21)/t11-/m0/s1.
What are the key properties of N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide?
N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide has a molecular weight of 327.34 g/mol, XLogP of -0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-amino-5-[4-(diaminomethylideneamino)phenyl]-2,2-difluoro-3-oxopentyl]acetamide is sourced from PubChem (CID 54212111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).