N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide

C29H26F8N2O3S — CID 118209362

IUPACN-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide
SMILESC[C@@H]1C[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)Cc1ccncc1
InChIInChI=1S/C29H26F8N2O3S/c1-18-17-26(43(41,42)23-8-6-22(30)7-9-23,13-10-24(18)39-25(40)16-19-11-14-38-15-12-19)20-2-4-21(5-3-20)27(31,28(32,33)34)29(35,36)37/h2-9,11-12,14-15,18,24H,10,13,16-17H2,1H3,(H,39,40)/t18-,24?,26-/m1/s1
InChIKeyIYGFTEMKTXNAPL-WHOXIPFLSA-N
MW634.59 g/mol
LogP6.73
Rot. Bonds7

About N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide

N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide (PubChem CID 118209362) has the molecular formula C29H26F8N2O3S and a molecular weight of 634.59 g/mol. Its IUPAC name is N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide
PubChem CID118209362
Molecular FormulaC29H26F8N2O3S
Molecular Weight634.59 g/mol
Exact Mass634.15
IUPAC NameN-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide
SMILESC[C@@H]1C[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)Cc1ccncc1
InChIInChI=1S/C29H26F8N2O3S/c1-18-17-26(43(41,42)23-8-6-22(30)7-9-23,13-10-24(18)39-25(40)16-19-11-14-38-15-12-19)20-2-4-21(5-3-20)27(31,28(32,33)34)29(35,36)37/h2-9,11-12,14-15,18,24H,10,13,16-17H2,1H3,(H,39,40)/t18-,24?,26-/m1/s1
InChIKeyIYGFTEMKTXNAPL-WHOXIPFLSA-N
XLogP6.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide (CID 118209362) is N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide is C[C@@H]1C[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CCC1NC(=O)Cc1ccncc1.
What is the InChIKey of N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide?
The InChIKey is IYGFTEMKTXNAPL-WHOXIPFLSA-N. The full InChI is InChI=1S/C29H26F8N2O3S/c1-18-17-26(43(41,42)23-8-6-22(30)7-9-23,13-10-24(18)39-25(40)16-19-11-14-38-15-12-19)20-2-4-21(5-3-20)27(31,28(32,33)34)29(35,36)37/h2-9,11-12,14-15,18,24H,10,13,16-17H2,1H3,(H,39,40)/t18-,24?,26-/m1/s1.
What are the key properties of N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide?
N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide has a molecular weight of 634.59 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 118209362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).