1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide

C19H25ClFN3O3 — CID 120932978

IUPAC1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESNCC1(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)CCOCC1
InChIInChI=1S/C19H25ClFN3O3/c20-15-11-14(1-2-16(15)21)23-17(25)13-3-7-24(8-4-13)18(26)19(12-22)5-9-27-10-6-19/h1-2,11,13H,3-10,12,22H2,(H,23,25)
InChIKeyJPQWCQMQMAKPHG-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.41
Rot. Bonds4

About 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide

1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 120932978) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
PubChem CID120932978
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
SMILESNCC1(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)CCOCC1
InChIInChI=1S/C19H25ClFN3O3/c20-15-11-14(1-2-16(15)21)23-17(25)13-3-7-24(8-4-13)18(26)19(12-22)5-9-27-10-6-19/h1-2,11,13H,3-10,12,22H2,(H,23,25)
InChIKeyJPQWCQMQMAKPHG-UHFFFAOYSA-N
XLogP2.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
1-[4-(aminomethyl)oxane-4-carbonyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 120939525
1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 119787390
1-[4-(aminomethyl)oxane-4-carbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120924366
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
CID 112987167
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120500954
N-(3-chloro-4-fluorophenyl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 71938113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide (CID 120932978) is 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is NCC1(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is JPQWCQMQMAKPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c20-15-11-14(1-2-16(15)21)23-17(25)13-3-7-24(8-4-13)18(26)19(12-22)5-9-27-10-6-19/h1-2,11,13H,3-10,12,22H2,(H,23,25).
What are the key properties of 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide?
1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 397.88 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 120932978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).