N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide

C16H31F2N3O3 — CID 14719965

IUPACN-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C
InChIInChI=1S/C16H31F2N3O3/c1-9(2)6-12(19)14(23)16(17,18)8-20-15(24)11(5)21-13(22)7-10(3)4/h9-12,14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyZCZQUXGHIOHVLF-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.02
Rot. Bonds10

About N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide

N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 14719965) has the molecular formula C16H31F2N3O3 and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID14719965
Molecular FormulaC16H31F2N3O3
Molecular Weight351.44 g/mol
Exact Mass351.23
IUPAC NameN-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C
InChIInChI=1S/C16H31F2N3O3/c1-9(2)6-12(19)14(23)16(17,18)8-20-15(24)11(5)21-13(22)7-10(3)4/h9-12,14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyZCZQUXGHIOHVLF-UHFFFAOYSA-N
XLogP1.02
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 14719965) is N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C.
What is the InChIKey of N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is ZCZQUXGHIOHVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2N3O3/c1-9(2)6-12(19)14(23)16(17,18)8-20-15(24)11(5)21-13(22)7-10(3)4/h9-12,14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,22).
What are the key properties of N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 351.44 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 14719965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).