N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

C19H27ClF4N2OS — CID 166045349

IUPACN-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CCC(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3
InChIKeyRKNBUQKYSUSHQB-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.23
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166045349) has the molecular formula C19H27ClF4N2OS and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID166045349
Molecular FormulaC19H27ClF4N2OS
Molecular Weight442.95 g/mol
Exact Mass442.15
IUPAC NameN-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CCC(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3
InChIKeyRKNBUQKYSUSHQB-UHFFFAOYSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624343
N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624351
N-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624384
[5-Amino-5-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pentyl]boronic acid
CID 68064490
(3-Chloro-4-fluorophenyl)-piperidin-4-ylmethanamine
CID 68294319
(3-Chloro-5-fluorophenyl)-(1-prop-2-enylpiperidin-2-yl)methanamine
CID 68672417
(S)-(3-chloro-5-fluorophenyl)-[(2S)-1-prop-2-enylpiperidin-2-yl]methanamine
CID 68672581
N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 86811599
N-[(1R)-1-(3-chloro-2-fluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 89405853
(R)-N-[(1R)-1-(3-chloro-2-fluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 89405854
N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90200224
(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90200226

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (CID 166045349) is N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is CC(N1CCC(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RKNBUQKYSUSHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 442.95 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166045349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).