[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate

C32H38FN5O4 — CID 69176572

IUPAC[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate
SMILESCc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)[C@@H]2CCCN(C(=O)c3ccc(CN=C(N)N)cc3)C2)c1
InChIInChI=1S/C32H38FN5O4/c1-21-6-2-7-24(18-21)28-26(9-3-10-27(28)33)32(41,15-5-17-42-31(36)40)25-8-4-16-38(20-25)29(39)23-13-11-22(12-14-23)19-37-30(34)35/h2-3,6-7,9-14,18,25,41H,4-5,8,15-17,19-20H2,1H3,(H2,36,40)(H4,34,35,37)/t25-,32?/m1/s1
InChIKeyHHCKTPLFVFLXAR-LYYPKXFYSA-N
MW575.69 g/mol
LogP4.19
Rot. Bonds10

About [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate

[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate (PubChem CID 69176572) has the molecular formula C32H38FN5O4 and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate.

Molecular Properties

Compound Name[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate
PubChem CID69176572
Molecular FormulaC32H38FN5O4
Molecular Weight575.69 g/mol
Exact Mass575.29
IUPAC Name[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate
SMILESCc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)[C@@H]2CCCN(C(=O)c3ccc(CN=C(N)N)cc3)C2)c1
InChIInChI=1S/C32H38FN5O4/c1-21-6-2-7-24(18-21)28-26(9-3-10-27(28)33)32(41,15-5-17-42-31(36)40)25-8-4-16-38(20-25)29(39)23-13-11-22(12-14-23)19-37-30(34)35/h2-3,6-7,9-14,18,25,41H,4-5,8,15-17,19-20H2,1H3,(H2,36,40)(H4,34,35,37)/t25-,32?/m1/s1
InChIKeyHHCKTPLFVFLXAR-LYYPKXFYSA-N
XLogP4.19
TPSA157.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.19
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

methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(4-formylbenzoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 59404719
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68519985
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 71164117
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[[2-(2H-tetrazol-5-yl)ethylamino]methyl]benzoyl]piperidin-3-yl]butyl]carbamate
CID 145490963
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 68516618
[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68514101
tert-butyl N-[[4-[(3R)-3-[1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-(2H-tetrazol-5-ylmethyl)carbamate
CID 59404759

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate?
The IUPAC name of [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate (CID 69176572) is [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate.
What is the SMILES notation for [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate?
The canonical SMILES for [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate is Cc1cccc(-c2c(F)cccc2C(O)(CCCOC(N)=O)[C@@H]2CCCN(C(=O)c3ccc(CN=C(N)N)cc3)C2)c1.
What is the InChIKey of [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate?
The InChIKey is HHCKTPLFVFLXAR-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H38FN5O4/c1-21-6-2-7-24(18-21)28-26(9-3-10-27(28)33)32(41,15-5-17-42-31(36)40)25-8-4-16-38(20-25)29(39)23-13-11-22(12-14-23)19-37-30(34)35/h2-3,6-7,9-14,18,25,41H,4-5,8,15-17,19-20H2,1H3,(H2,36,40)(H4,34,35,37)/t25-,32?/m1/s1.
What are the key properties of [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate?
[4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate has a molecular weight of 575.69 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-1-[4-[(diaminomethylideneamino)methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl] carbamate is sourced from PubChem (CID 69176572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).