5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide

C27H32F2N2O4S — CID 118353669

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide
SMILESCOCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H32F2N2O4S/c1-35-17-27(20-4-6-21(28)7-5-20)10-12-31(13-11-27)16-19-14-25(29)24(15-23(19)18-2-3-18)26(32)30-36(33,34)22-8-9-22/h4-7,14-15,18,22H,2-3,8-13,16-17H2,1H3,(H,30,32)
InChIKeyLUCHGIRYGAUYIW-UHFFFAOYSA-N
MW518.63 g/mol
LogP4.24
Rot. Bonds9

About 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide (PubChem CID 118353669) has the molecular formula C27H32F2N2O4S and a molecular weight of 518.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide
PubChem CID118353669
Molecular FormulaC27H32F2N2O4S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide
SMILESCOCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H32F2N2O4S/c1-35-17-27(20-4-6-21(28)7-5-20)10-12-31(13-11-27)16-19-14-25(29)24(15-23(19)18-2-3-18)26(32)30-36(33,34)22-8-9-22/h4-7,14-15,18,22H,2-3,8-13,16-17H2,1H3,(H,30,32)
InChIKeyLUCHGIRYGAUYIW-UHFFFAOYSA-N
XLogP4.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
CID 118110545
4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118111163
Synthesis of 5-cyclopropyl-2-fluoro-4-((4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl)methyl)-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120801
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
CID 118353791
5-cyclopropyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274449
N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 16679271
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110544
5-cyclopropyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
CID 118111063
4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118111168
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 118120256
4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-propan-2-ylsulfonylbenzamide
CID 118359653
5-cyclopropyl-4-[[(2R)-2-[(2,4-difluorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 126726953

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide (CID 118353669) is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide is COCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide?
The InChIKey is LUCHGIRYGAUYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O4S/c1-35-17-27(20-4-6-21(28)7-5-20)10-12-31(13-11-27)16-19-14-25(29)24(15-23(19)18-2-3-18)26(32)30-36(33,34)22-8-9-22/h4-7,14-15,18,22H,2-3,8-13,16-17H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide has a molecular weight of 518.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118353669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).