[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C29H39FN2O3 — CID 71164117

IUPAC[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]2(C)N)C1
InChIInChI=1S/C29H39FN2O3/c1-20-9-6-10-21(17-20)26-23(12-7-13-25(26)30)29(34,14-4-5-16-35-3)22-11-8-15-32(19-22)27(33)24-18-28(24,2)31/h6-7,9-10,12-13,17,22,24,34H,4-5,8,11,14-16,18-19,31H2,1-3H3/t22-,24+,28-,29+/m1/s1
InChIKeyKBDGKEBSMCWJNO-QOMZUMBMSA-N
MW482.64 g/mol
LogP4.78
Rot. Bonds9

About [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 71164117) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID71164117
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]2(C)N)C1
InChIInChI=1S/C29H39FN2O3/c1-20-9-6-10-21(17-20)26-23(12-7-13-25(26)30)29(34,14-4-5-16-35-3)22-11-8-15-32(19-22)27(33)24-18-28(24,2)31/h6-7,9-10,12-13,17,22,24,34H,4-5,8,11,14-16,18-19,31H2,1-3H3/t22-,24+,28-,29+/m1/s1
InChIKeyKBDGKEBSMCWJNO-QOMZUMBMSA-N
XLogP4.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 71164117) is [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]2(C)N)C1.
What is the InChIKey of [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is KBDGKEBSMCWJNO-QOMZUMBMSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-20-9-6-10-21(17-20)26-23(12-7-13-25(26)30)29(34,14-4-5-16-35-3)22-11-8-15-32(19-22)27(33)24-18-28(24,2)31/h6-7,9-10,12-13,17,22,24,34H,4-5,8,11,14-16,18-19,31H2,1-3H3/t22-,24+,28-,29+/m1/s1.
What are the key properties of [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 482.64 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71164117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).