(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide

C29H40FN5O2 — CID 122396807

IUPAC(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide
SMILESCc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O
InChIInChI=1S/C29H40FN5O2/c1-19(2)12-25(24-11-10-22(30)15-32-24)33-28(37)21-13-23(16-31-14-21)35-17-27(36)34(18-29(35,4)5)26-9-7-6-8-20(26)3/h6-11,15,19,21,23,25,31H,12-14,16-18H2,1-5H3,(H,33,37)/t21-,23+,25-/m0/s1
InChIKeySURFEDDEQIGIAF-PWWKTKHKSA-N
MW509.67 g/mol
LogP3.84
Rot. Bonds7

About (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide

(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide (PubChem CID 122396807) has the molecular formula C29H40FN5O2 and a molecular weight of 509.67 g/mol. Its IUPAC name is (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide
PubChem CID122396807
Molecular FormulaC29H40FN5O2
Molecular Weight509.67 g/mol
Exact Mass509.32
IUPAC Name(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide
SMILESCc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O
InChIInChI=1S/C29H40FN5O2/c1-19(2)12-25(24-11-10-22(30)15-32-24)33-28(37)21-13-23(16-31-14-21)35-17-27(36)34(18-29(35,4)5)26-9-7-6-8-20(26)3/h6-11,15,19,21,23,25,31H,12-14,16-18H2,1-5H3,(H,33,37)/t21-,23+,25-/m0/s1
InChIKeySURFEDDEQIGIAF-PWWKTKHKSA-N
XLogP3.84
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide (CID 122396807) is (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide is Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O.
What is the InChIKey of (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide?
The InChIKey is SURFEDDEQIGIAF-PWWKTKHKSA-N. The full InChI is InChI=1S/C29H40FN5O2/c1-19(2)12-25(24-11-10-22(30)15-32-24)33-28(37)21-13-23(16-31-14-21)35-17-27(36)34(18-29(35,4)5)26-9-7-6-8-20(26)3/h6-11,15,19,21,23,25,31H,12-14,16-18H2,1-5H3,(H,33,37)/t21-,23+,25-/m0/s1.
What are the key properties of (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide?
(3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1S)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 122396807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).