N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide

C17H29F2N3O2 — CID 70329425

IUPACN-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC([C@H](C)C(N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C17H29F2N3O2/c1-11(13-4-6-14(7-5-13)21(3)12(2)23)15(20)16(24)22-9-8-17(18,19)10-22/h11,13-15H,4-10,20H2,1-3H3/t11-,13?,14?,15?/m0/s1
InChIKeyYYWRLPNLOPQOCB-WXPVAWKNSA-N
MW345.43 g/mol
LogP1.85
Rot. Bonds4

About N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide

N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide (PubChem CID 70329425) has the molecular formula C17H29F2N3O2 and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide
PubChem CID70329425
Molecular FormulaC17H29F2N3O2
Molecular Weight345.43 g/mol
Exact Mass345.22
IUPAC NameN-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC([C@H](C)C(N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C17H29F2N3O2/c1-11(13-4-6-14(7-5-13)21(3)12(2)23)15(20)16(24)22-9-8-17(18,19)10-22/h11,13-15H,4-10,20H2,1-3H3/t11-,13?,14?,15?/m0/s1
InChIKeyYYWRLPNLOPQOCB-WXPVAWKNSA-N
XLogP1.85
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide (CID 70329425) is N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide is CC(=O)N(C)C1CCC([C@H](C)C(N)C(=O)N2CCC(F)(F)C2)CC1.
What is the InChIKey of N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide?
The InChIKey is YYWRLPNLOPQOCB-WXPVAWKNSA-N. The full InChI is InChI=1S/C17H29F2N3O2/c1-11(13-4-6-14(7-5-13)21(3)12(2)23)15(20)16(24)22-9-8-17(18,19)10-22/h11,13-15H,4-10,20H2,1-3H3/t11-,13?,14?,15?/m0/s1.
What are the key properties of N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide?
N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide has a molecular weight of 345.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 70329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).