3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide

C26H37ClN6O2 — CID 10141778

IUPAC3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESNCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C26H37ClN6O2/c27-22-8-6-20(7-9-22)16-23(31-24(34)10-13-28)25(35)32-14-11-26(12-15-32,17-33-19-29-18-30-33)21-4-2-1-3-5-21/h6-9,18-19,21,23H,1-5,10-17,28H2,(H,31,34)/t23-/m1/s1
InChIKeyMAGRLZJKAKKHGG-HSZRJFAPSA-N
MW501.08 g/mol
LogP3.20
Rot. Bonds9

About 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 10141778) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID10141778
Molecular FormulaC26H37ClN6O2
Molecular Weight501.08 g/mol
Exact Mass500.27
IUPAC Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESNCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C26H37ClN6O2/c27-22-8-6-20(7-9-22)16-23(31-24(34)10-13-28)25(35)32-14-11-26(12-15-32,17-33-19-29-18-30-33)21-4-2-1-3-5-21/h6-9,18-19,21,23H,1-5,10-17,28H2,(H,31,34)/t23-/m1/s1
InChIKeyMAGRLZJKAKKHGG-HSZRJFAPSA-N
XLogP3.20
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.08
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide (CID 10141778) is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide is NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is MAGRLZJKAKKHGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c27-22-8-6-20(7-9-22)16-23(31-24(34)10-13-28)25(35)32-14-11-26(12-15-32,17-33-19-29-18-30-33)21-4-2-1-3-5-21/h6-9,18-19,21,23H,1-5,10-17,28H2,(H,31,34)/t23-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide?
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 501.08 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 10141778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).