N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide

C27H30F2N2O3 — CID 42377978

IUPACN-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H30F2N2O3/c1-3-26(33)30(2)24(14-18-8-9-19(28)15-23(18)29)17-10-12-31(13-11-17)27(34)22-16-25(32)21-7-5-4-6-20(21)22/h4-9,15,17,22,24H,3,10-14,16H2,1-2H3/t22-,24+/m1/s1
InChIKeyCNJKCQVMBIRQOJ-VWNXMTODSA-N
MW468.54 g/mol
LogP4.35
Rot. Bonds6

About N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide

N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide (PubChem CID 42377978) has the molecular formula C27H30F2N2O3 and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide
PubChem CID42377978
Molecular FormulaC27H30F2N2O3
Molecular Weight468.54 g/mol
Exact Mass468.22
IUPAC NameN-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H30F2N2O3/c1-3-26(33)30(2)24(14-18-8-9-19(28)15-23(18)29)17-10-12-31(13-11-17)27(34)22-16-25(32)21-7-5-4-6-20(21)22/h4-9,15,17,22,24H,3,10-14,16H2,1-2H3/t22-,24+/m1/s1
InChIKeyCNJKCQVMBIRQOJ-VWNXMTODSA-N
XLogP4.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide?
The IUPAC name of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide (CID 42377978) is N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide.
What is the SMILES notation for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide?
The canonical SMILES for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide is CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1.
What is the InChIKey of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide?
The InChIKey is CNJKCQVMBIRQOJ-VWNXMTODSA-N. The full InChI is InChI=1S/C27H30F2N2O3/c1-3-26(33)30(2)24(14-18-8-9-19(28)15-23(18)29)17-10-12-31(13-11-17)27(34)22-16-25(32)21-7-5-4-6-20(21)22/h4-9,15,17,22,24H,3,10-14,16H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide?
N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide has a molecular weight of 468.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide is sourced from PubChem (CID 42377978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).