2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide

C24H29F4N3O — CID 156893725

IUPAC2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
SMILESCN(c1ccc(C(C)(C)C)c(F)c1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1
InChIInChI=1S/C24H29F4N3O/c1-23(2,3)19-6-5-18(12-20(19)26)31(4)21(15-11-16(25)14-29-13-15)22(32)30-17-7-9-24(27,28)10-8-17/h5-6,11-14,17,21H,7-10H2,1-4H3,(H,30,32)
InChIKeyBWPXWKIOCLEIED-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.53
Rot. Bonds5

About 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide

2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide (PubChem CID 156893725) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
PubChem CID156893725
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
SMILESCN(c1ccc(C(C)(C)C)c(F)c1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1
InChIInChI=1S/C24H29F4N3O/c1-23(2,3)19-6-5-18(12-20(19)26)31(4)21(15-11-16(25)14-29-13-15)22(32)30-17-7-9-24(27,28)10-8-17/h5-6,11-14,17,21H,7-10H2,1-4H3,(H,30,32)
InChIKeyBWPXWKIOCLEIED-UHFFFAOYSA-N
XLogP5.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide
CID 156892550
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893144
N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893541
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892529
(2R)-3-tert-butyl-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040808
(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide
CID 166040718
N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxy-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
CID 166040619
(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxypyrrolidine-2-carboxamide
CID 156892930
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(2,4-dimethyl-3-pyridinyl)acetamide
CID 156892842
(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methylsulfonyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040450
4-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 156893262
1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide
CID 156893664

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide (CID 156893725) is 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide is CN(c1ccc(C(C)(C)C)c(F)c1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.
What is the InChIKey of 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide?
The InChIKey is BWPXWKIOCLEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-23(2,3)19-6-5-18(12-20(19)26)31(4)21(15-11-16(25)14-29-13-15)22(32)30-17-7-9-24(27,28)10-8-17/h5-6,11-14,17,21H,7-10H2,1-4H3,(H,30,32).
What are the key properties of 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide?
2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide has a molecular weight of 451.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide is sourced from PubChem (CID 156893725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).