(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide

C22H30F3N3O2 — CID 11676224

IUPAC(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H30F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h7-10,14,16,18-19H,3-6,11-13,26H2,1-2H3/t14?,16?,18-,19-/m0/s1
InChIKeyZVYHUXGREFPCKG-RYTUYPIVSA-N
MW425.50 g/mol
LogP3.00
Rot. Bonds5

About (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide

(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 11676224) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide
PubChem CID11676224
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H30F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h7-10,14,16,18-19H,3-6,11-13,26H2,1-2H3/t14?,16?,18-,19-/m0/s1
InChIKeyZVYHUXGREFPCKG-RYTUYPIVSA-N
XLogP3.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide (CID 11676224) is (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is ZVYHUXGREFPCKG-RYTUYPIVSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-27(2)20(29)18(19(26)21(30)28-12-11-22(24,25)13-28)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h7-10,14,16,18-19H,3-6,11-13,26H2,1-2H3/t14?,16?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 425.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-fluorophenyl)cyclohexyl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 11676224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).