4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide

C23H29ClFN5O2 — CID 86762957

IUPAC4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
SMILESCC(C)(CNC(=O)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H29ClFN5O2/c1-23(2,18-4-3-16(25)13-19(18)24)14-28-21(31)20(26)15-7-11-30(12-8-15)22(32)29-17-5-9-27-10-6-17/h3-6,9-10,13,15,20H,7-8,11-12,14,26H2,1-2H3,(H,28,31)(H,27,29,32)
InChIKeyMOCMNDHJWBAJHM-UHFFFAOYSA-N
MW461.97 g/mol
LogP3.54
Rot. Bonds6

About 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide

4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (PubChem CID 86762957) has the molecular formula C23H29ClFN5O2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
PubChem CID86762957
Molecular FormulaC23H29ClFN5O2
Molecular Weight461.97 g/mol
Exact Mass461.20
IUPAC Name4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
SMILESCC(C)(CNC(=O)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H29ClFN5O2/c1-23(2,18-4-3-16(25)13-19(18)24)14-28-21(31)20(26)15-7-11-30(12-8-15)22(32)29-17-5-9-27-10-6-17/h3-6,9-10,13,15,20H,7-8,11-12,14,26H2,1-2H3,(H,28,31)(H,27,29,32)
InChIKeyMOCMNDHJWBAJHM-UHFFFAOYSA-N
XLogP3.54
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (CID 86762957) is 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is CC(C)(CNC(=O)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The InChIKey is MOCMNDHJWBAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O2/c1-23(2,18-4-3-16(25)13-19(18)24)14-28-21(31)20(26)15-7-11-30(12-8-15)22(32)29-17-5-9-27-10-6-17/h3-6,9-10,13,15,20H,7-8,11-12,14,26H2,1-2H3,(H,28,31)(H,27,29,32).
What are the key properties of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 86762957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).