2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C24H28ClF2N3O4S — CID 67275856

IUPAC2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C24H28ClF2N3O4S/c1-24(2,34-20-8-4-14(25)10-19(20)22(26)27)23(31)29-15-11-16-5-6-17(12-15)30(16)21-9-7-18(13-28-21)35(3,32)33/h4,7-10,13,15-17,22H,5-6,11-12H2,1-3H3,(H,29,31)/t15?,16-,17+
InChIKeyNFSILZFJGWTGTF-ALOPSCKCSA-N
MW528.02 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide

2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 67275856) has the molecular formula C24H28ClF2N3O4S and a molecular weight of 528.02 g/mol. Its IUPAC name is 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID67275856
Molecular FormulaC24H28ClF2N3O4S
Molecular Weight528.02 g/mol
Exact Mass527.15
IUPAC Name2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C24H28ClF2N3O4S/c1-24(2,34-20-8-4-14(25)10-19(20)22(26)27)23(31)29-15-11-16-5-6-17(12-15)30(16)21-9-7-18(13-28-21)35(3,32)33/h4,7-10,13,15-17,22H,5-6,11-12H2,1-3H3,(H,29,31)/t15?,16-,17+
InChIKeyNFSILZFJGWTGTF-ALOPSCKCSA-N
XLogP4.55
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The IUPAC name of 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 67275856) is 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide.
What is the SMILES notation for 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The canonical SMILES for 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is CC(C)(Oc1ccc(Cl)cc1C(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is NFSILZFJGWTGTF-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H28ClF2N3O4S/c1-24(2,34-20-8-4-14(25)10-19(20)22(26)27)23(31)29-15-11-16-5-6-17(12-15)30(16)21-9-7-18(13-28-21)35(3,32)33/h4,7-10,13,15-17,22H,5-6,11-12H2,1-3H3,(H,29,31)/t15?,16-,17+.
What are the key properties of 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 528.02 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(difluoromethyl)phenoxy]-2-methyl-N-[(1S,5R)-8-(5-methylsulfonyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 67275856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).