N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide

C23H26F2N2O2S — CID 42377501

IUPACN-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
SMILESCSc1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H26F2N2O2S/c1-30-21-7-3-2-6-18(21)23(29)27-12-4-5-16(15-27)9-11-22(28)26-14-17-8-10-19(24)20(25)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyBBSJQZHPBOZSJC-MRXNPFEDSA-N
MW432.54 g/mol
LogP4.64
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide

N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide (PubChem CID 42377501) has the molecular formula C23H26F2N2O2S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
PubChem CID42377501
Molecular FormulaC23H26F2N2O2S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
SMILESCSc1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H26F2N2O2S/c1-30-21-7-3-2-6-18(21)23(29)27-12-4-5-16(15-27)9-11-22(28)26-14-17-8-10-19(24)20(25)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyBBSJQZHPBOZSJC-MRXNPFEDSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975
3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42214289
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(2H-indazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 25284655
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
N-(4-methoxy-2-methylphenyl)-3-[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 25301291
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42594765
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42310327

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide (CID 42377501) is N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide is CSc1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
The InChIKey is BBSJQZHPBOZSJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F2N2O2S/c1-30-21-7-3-2-6-18(21)23(29)27-12-4-5-16(15-27)9-11-22(28)26-14-17-8-10-19(24)20(25)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,26,28)/t16-/m1/s1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide?
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide has a molecular weight of 432.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 42377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).