(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide

C21H29F3N2O3 — CID 121316791

IUPAC(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H29F3N2O3/c1-12(27)18(28)26-17(13-7-9-21(23,24)10-8-13)19(29)25-14-5-6-15(16(22)11-14)20(2,3)4/h5-6,11-13,17,27H,7-10H2,1-4H3,(H,25,29)(H,26,28)/t12-,17+/m0/s1
InChIKeyCBRDXASWNSIWOK-YVEFUNNKSA-N
MW414.47 g/mol
LogP3.75
Rot. Bonds5

About (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide

(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide (PubChem CID 121316791) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
PubChem CID121316791
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H29F3N2O3/c1-12(27)18(28)26-17(13-7-9-21(23,24)10-8-13)19(29)25-14-5-6-15(16(22)11-14)20(2,3)4/h5-6,11-13,17,27H,7-10H2,1-4H3,(H,25,29)(H,26,28)/t12-,17+/m0/s1
InChIKeyCBRDXASWNSIWOK-YVEFUNNKSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide (CID 121316791) is (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(F)c1)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide?
The InChIKey is CBRDXASWNSIWOK-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-12(27)18(28)26-17(13-7-9-21(23,24)10-8-13)19(29)25-14-5-6-15(16(22)11-14)20(2,3)4/h5-6,11-13,17,27H,7-10H2,1-4H3,(H,25,29)(H,26,28)/t12-,17+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide?
(2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide has a molecular weight of 414.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-hydroxypropanamide is sourced from PubChem (CID 121316791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).