(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide

C27H38N4O2 — CID 163392164

About (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide

(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide (PubChem CID 163392164) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
• PubChem CID: 163392164
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
• SMILES: O=C(NCC1CCC1)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C27H38N4O2/c32-27(28-18-20-6-4-7-20)31-17-5-10-24(25-15-16-29-30-25)26(31)19-33-23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-9,15-16,20,22-24,26H,4-7,10-14,17-19H2,(H,28,32)(H,29,30)/t22?,23?,24-,26+/m1/s1
• InChIKey: MQMKLCBOJGENGG-QFZCGPETSA-N
• XLogP: 5.21
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide?

The IUPAC name of (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide (CID 163392164) is (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide.

What is the SMILES notation for (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide?

The canonical SMILES for (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide is O=C(NCC1CCC1)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(c2ccccc2)CC1.

What is the InChIKey of (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide?

The InChIKey is MQMKLCBOJGENGG-QFZCGPETSA-N. The full InChI is InChI=1S/C27H38N4O2/c32-27(28-18-20-6-4-7-20)31-17-5-10-24(25-15-16-29-30-25)26(31)19-33-23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-9,15-16,20,22-24,26H,4-7,10-14,17-19H2,(H,28,32)(H,29,30)/t22?,23?,24-,26+/m1/s1.

What are the key properties of (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide?

(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 163392164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).