(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide

C21H34F2N4O3 — CID 70329420

IUPAC(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H34F2N4O3/c1-25(2)19(29)17(18(24)20(30)26-12-10-21(22,23)13-26)14-6-8-15(9-7-14)27-11-4-3-5-16(27)28/h14-15,17-18H,3-13,24H2,1-2H3/t14?,15?,17-,18?/m0/s1
InChIKeyHXAHGVNWHKMPEX-OQJBAJDCSA-N
MW428.52 g/mol
LogP1.46
Rot. Bonds5

About (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide

(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide (PubChem CID 70329420) has the molecular formula C21H34F2N4O3 and a molecular weight of 428.52 g/mol. Its IUPAC name is (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide.

Molecular Properties

Compound Name(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide
PubChem CID70329420
Molecular FormulaC21H34F2N4O3
Molecular Weight428.52 g/mol
Exact Mass428.26
IUPAC Name(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide
SMILESCN(C)C(=O)[C@@H](C1CCC(N2CCCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H34F2N4O3/c1-25(2)19(29)17(18(24)20(30)26-12-10-21(22,23)13-26)14-6-8-15(9-7-14)27-11-4-3-5-16(27)28/h14-15,17-18H,3-13,24H2,1-2H3/t14?,15?,17-,18?/m0/s1
InChIKeyHXAHGVNWHKMPEX-OQJBAJDCSA-N
XLogP1.46
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide?
The IUPAC name of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide (CID 70329420) is (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide.
What is the SMILES notation for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide?
The canonical SMILES for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide is CN(C)C(=O)[C@@H](C1CCC(N2CCCCC2=O)CC1)C(N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide?
The InChIKey is HXAHGVNWHKMPEX-OQJBAJDCSA-N. The full InChI is InChI=1S/C21H34F2N4O3/c1-25(2)19(29)17(18(24)20(30)26-12-10-21(22,23)13-26)14-6-8-15(9-7-14)27-11-4-3-5-16(27)28/h14-15,17-18H,3-13,24H2,1-2H3/t14?,15?,17-,18?/m0/s1.
What are the key properties of (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide?
(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide has a molecular weight of 428.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-(2-oxopiperidin-1-yl)cyclohexyl]butanamide is sourced from PubChem (CID 70329420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).