(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide

C29H40N4O2 — CID 70878897

IUPAC(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)N1CCC(N(C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C29H40N4O2/c1-22(2)27-21-32(28(24-11-7-5-8-12-24)25-13-9-6-10-14-25)19-20-33(27)29(35)30(4)26-15-17-31(18-16-26)23(3)34/h5-14,22,26-28H,15-21H2,1-4H3/t27-/m1/s1
InChIKeyCJAIEPUZKMTUJB-HHHXNRCGSA-N
MW476.67 g/mol
LogP4.48
Rot. Bonds5

About (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide

(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide (PubChem CID 70878897) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide
PubChem CID70878897
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)N1CCC(N(C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C29H40N4O2/c1-22(2)27-21-32(28(24-11-7-5-8-12-24)25-13-9-6-10-14-25)19-20-33(27)29(35)30(4)26-15-17-31(18-16-26)23(3)34/h5-14,22,26-28H,15-21H2,1-4H3/t27-/m1/s1
InChIKeyCJAIEPUZKMTUJB-HHHXNRCGSA-N
XLogP4.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide (CID 70878897) is (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide is CC(=O)N1CCC(N(C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)C)CC1.
What is the InChIKey of (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is CJAIEPUZKMTUJB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-22(2)27-21-32(28(24-11-7-5-8-12-24)25-13-9-6-10-14-25)19-20-33(27)29(35)30(4)26-15-17-31(18-16-26)23(3)34/h5-14,22,26-28H,15-21H2,1-4H3/t27-/m1/s1.
What are the key properties of (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide?
(2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-acetylpiperidin-4-yl)-4-benzhydryl-N-methyl-2-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 70878897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).