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

C19H32F2N4O3 — CID 11711105

IUPAC(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C19H32F2N4O3/c1-12(26)24(4)14-7-5-13(6-8-14)15(17(27)23(2)3)16(22)18(28)25-10-9-19(20,21)11-25/h13-16H,5-11,22H2,1-4H3/t13?,14?,15-,16-/m0/s1
InChIKeyDLOJBHOLMQOVEV-CKUJCDMFSA-N
MW402.49 g/mol
LogP0.92
Rot. Bonds5

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

(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide (PubChem CID 11711105) has the molecular formula C19H32F2N4O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
PubChem CID11711105
Molecular FormulaC19H32F2N4O3
Molecular Weight402.49 g/mol
Exact Mass402.24
IUPAC Name(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C19H32F2N4O3/c1-12(26)24(4)14-7-5-13(6-8-14)15(17(27)23(2)3)16(22)18(28)25-10-9-19(20,21)11-25/h13-16H,5-11,22H2,1-4H3/t13?,14?,15-,16-/m0/s1
InChIKeyDLOJBHOLMQOVEV-CKUJCDMFSA-N
XLogP0.92
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide (CID 11711105) is (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide is CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CCC(F)(F)C2)CC1.
What is the InChIKey of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide?
The InChIKey is DLOJBHOLMQOVEV-CKUJCDMFSA-N. The full InChI is InChI=1S/C19H32F2N4O3/c1-12(26)24(4)14-7-5-13(6-8-14)15(17(27)23(2)3)16(22)18(28)25-10-9-19(20,21)11-25/h13-16H,5-11,22H2,1-4H3/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide has a molecular weight of 402.49 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 11711105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).