(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide

C28H33FN2O3 — CID 156563012

IUPAC(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)[C@@H]1CCCO1
InChIInChI=1S/C28H33FN2O3/c29-23-11-3-10-22(18-23)21-9-1-6-19(16-21)17-25-24(30-27(32)26-13-5-15-34-26)12-4-14-31(25)28(33)20-7-2-8-20/h1,3,6,9-11,16,18,20,24-26H,2,4-5,7-8,12-15,17H2,(H,30,32)/t24-,25-,26-/m0/s1
InChIKeyDZDCILTYQURNAO-GSDHBNRESA-N
MW464.58 g/mol
LogP4.49
Rot. Bonds6

About (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide

(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide (PubChem CID 156563012) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide
PubChem CID156563012
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)[C@@H]1CCCO1
InChIInChI=1S/C28H33FN2O3/c29-23-11-3-10-22(18-23)21-9-1-6-19(16-21)17-25-24(30-27(32)26-13-5-15-34-26)12-4-14-31(25)28(33)20-7-2-8-20/h1,3,6,9-11,16,18,20,24-26H,2,4-5,7-8,12-15,17H2,(H,30,32)/t24-,25-,26-/m0/s1
InChIKeyDZDCILTYQURNAO-GSDHBNRESA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Benzhydrylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 3860526
5-[[4-[(4-Fluorophenyl)-phenylmethylidene]piperidin-1-yl]methyl]oxolane-2-carboxamide
CID 9952528
N-benzyl-2-(4-fluorophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 53384012
US9994546, Example 116
CID 118297904
US9994546, Example 107
CID 118297917
US9994546, Example 117
CID 118297953
(2S,3aS,7aS)-N-cyclobutyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366729
[4-[2-(Benzylamino)-2-phenylethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51000649
[4-[2-(Benzylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51000743
[4-[2-Amino-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51001130
[4-[2-(4-Fluorophenyl)-2-(2-methoxyethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51001211
N-benzyl-3-ethyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanamide
CID 53384000

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide (CID 156563012) is (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide is O=C(N[C@H]1CCCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide?
The InChIKey is DZDCILTYQURNAO-GSDHBNRESA-N. The full InChI is InChI=1S/C28H33FN2O3/c29-23-11-3-10-22(18-23)21-9-1-6-19(16-21)17-25-24(30-27(32)26-13-5-15-34-26)12-4-14-31(25)28(33)20-7-2-8-20/h1,3,6,9-11,16,18,20,24-26H,2,4-5,7-8,12-15,17H2,(H,30,32)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide?
(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 156563012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).