(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide

C20H29ClFN7O2 — CID 172908702

IUPAC(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
SMILESNC(N)=NCCN1CCN(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(F)c3)C2)CC1
InChIInChI=1S/C20H29ClFN7O2/c21-16-4-3-15(12-17(16)22)26-18(30)14-2-1-6-29(13-14)20(31)28-10-8-27(9-11-28)7-5-25-19(23)24/h3-4,12,14H,1-2,5-11,13H2,(H,26,30)(H4,23,24,25)/t14-/m0/s1
InChIKeyFUFZIHQUAXSDER-AWEZNQCLSA-N
MW453.95 g/mol
LogP1.14
Rot. Bonds5

About (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide

(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 172908702) has the molecular formula C20H29ClFN7O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
PubChem CID172908702
Molecular FormulaC20H29ClFN7O2
Molecular Weight453.95 g/mol
Exact Mass453.21
IUPAC Name(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
SMILESNC(N)=NCCN1CCN(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(F)c3)C2)CC1
InChIInChI=1S/C20H29ClFN7O2/c21-16-4-3-15(12-17(16)22)26-18(30)14-2-1-6-29(13-14)20(31)28-10-8-27(9-11-28)7-5-25-19(23)24/h3-4,12,14H,1-2,5-11,13H2,(H,26,30)(H4,23,24,25)/t14-/m0/s1
InChIKeyFUFZIHQUAXSDER-AWEZNQCLSA-N
XLogP1.14
TPSA120.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 51.14
H-Bond Donors ≤ 53
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

(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
CID 153400238
2-[2-fluoro-4-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 122110171
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167622055
N-(4-methylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 42959912
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43925020
4-amino-N-(4-chloro-3-fluorophenyl)cyclohexane-1-carboxamide
CID 54928815

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide (CID 172908702) is (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide is NC(N)=NCCN1CCN(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(F)c3)C2)CC1.
What is the InChIKey of (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is FUFZIHQUAXSDER-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29ClFN7O2/c21-16-4-3-15(12-17(16)22)26-18(30)14-2-1-6-29(13-14)20(31)28-10-8-27(9-11-28)7-5-25-19(23)24/h3-4,12,14H,1-2,5-11,13H2,(H,26,30)(H4,23,24,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide?
(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 172908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).