(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide

C27H31F2N3O5 — CID 70325595

IUPAC(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide
SMILESCOCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(O)c3)C3CC3)cc21
InChIInChI=1S/C27H31F2N3O5/c1-36-13-3-12-31-23-15-19(8-9-24(23)37-27(28,29)26(31)35)32(18-6-7-18)25(34)22-16-30-11-10-21(22)17-4-2-5-20(33)14-17/h2,4-5,8-9,14-15,18,21-22,30,33H,3,6-7,10-13,16H2,1H3/t21-,22+/m1/s1
InChIKeyORVYRFAIEFIZTN-YADHBBJMSA-N
MW515.56 g/mol
LogP3.64
Rot. Bonds8

About (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide (PubChem CID 70325595) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide
PubChem CID70325595
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide
SMILESCOCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(O)c3)C3CC3)cc21
InChIInChI=1S/C27H31F2N3O5/c1-36-13-3-12-31-23-15-19(8-9-24(23)37-27(28,29)26(31)35)32(18-6-7-18)25(34)22-16-30-11-10-21(22)17-4-2-5-20(33)14-17/h2,4-5,8-9,14-15,18,21-22,30,33H,3,6-7,10-13,16H2,1H3/t21-,22+/m1/s1
InChIKeyORVYRFAIEFIZTN-YADHBBJMSA-N
XLogP3.64
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide (CID 70325595) is (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide is COCCCN1C(=O)C(F)(F)Oc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(O)c3)C3CC3)cc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide?
The InChIKey is ORVYRFAIEFIZTN-YADHBBJMSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-36-13-3-12-31-23-15-19(8-9-24(23)37-27(28,29)26(31)35)32(18-6-7-18)25(34)22-16-30-11-10-21(22)17-4-2-5-20(33)14-17/h2,4-5,8-9,14-15,18,21-22,30,33H,3,6-7,10-13,16H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-(3-hydroxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 70325595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).