(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide

C24H35N5O — CID 42286636

IUPAC(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCCn1cc(CNC(=O)[C@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cn1
InChIInChI=1S/C24H35N5O/c1-2-29-18-21(16-26-29)15-25-24(30)22-9-6-12-28(19-22)23-10-13-27(14-11-23)17-20-7-4-3-5-8-20/h3-5,7-8,16,18,22-23H,2,6,9-15,17,19H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyFILXFYYEKCCXRN-QFIPXVFZSA-N
MW409.58 g/mol
LogP2.90
Rot. Bonds7

About (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide

(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 42286636) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
PubChem CID42286636
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCCn1cc(CNC(=O)[C@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cn1
InChIInChI=1S/C24H35N5O/c1-2-29-18-21(16-26-29)15-25-24(30)22-9-6-12-28(19-22)23-10-13-27(14-11-23)17-20-7-4-3-5-8-20/h3-5,7-8,16,18,22-23H,2,6,9-15,17,19H2,1H3,(H,25,30)/t22-/m0/s1
InChIKeyFILXFYYEKCCXRN-QFIPXVFZSA-N
XLogP2.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide (CID 42286636) is (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide is CCn1cc(CNC(=O)[C@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cn1.
What is the InChIKey of (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is FILXFYYEKCCXRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N5O/c1-2-29-18-21(16-26-29)15-25-24(30)22-9-6-12-28(19-22)23-10-13-27(14-11-23)17-20-7-4-3-5-8-20/h3-5,7-8,16,18,22-23H,2,6,9-15,17,19H2,1H3,(H,25,30)/t22-/m0/s1.
What are the key properties of (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
(3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42286636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).