N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide

C19H25F2NO4 — CID 140922980

IUPACN-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C[C@H]1COC2(CCCCC2)O1)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO4/c1-12(23)22-17(18(24)15-9-13(20)5-6-16(15)21)10-14-11-25-19(26-14)7-3-2-4-8-19/h5-6,9,14,17-18,24H,2-4,7-8,10-11H2,1H3,(H,22,23)/t14-,17-,18+/m0/s1
InChIKeyBEPRCLVUUUOJAH-JCGIZDLHSA-N
MW369.41 g/mol
LogP2.97
Rot. Bonds5

About N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide

N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 140922980) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide
PubChem CID140922980
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC NameN-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C[C@H]1COC2(CCCCC2)O1)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C19H25F2NO4/c1-12(23)22-17(18(24)15-9-13(20)5-6-16(15)21)10-14-11-25-19(26-14)7-3-2-4-8-19/h5-6,9,14,17-18,24H,2-4,7-8,10-11H2,1H3,(H,22,23)/t14-,17-,18+/m0/s1
InChIKeyBEPRCLVUUUOJAH-JCGIZDLHSA-N
XLogP2.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide (CID 140922980) is N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](C[C@H]1COC2(CCCCC2)O1)[C@H](O)c1cc(F)ccc1F.
What is the InChIKey of N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is BEPRCLVUUUOJAH-JCGIZDLHSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-12(23)22-17(18(24)15-9-13(20)5-6-16(15)21)10-14-11-25-19(26-14)7-3-2-4-8-19/h5-6,9,14,17-18,24H,2-4,7-8,10-11H2,1H3,(H,22,23)/t14-,17-,18+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide?
N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 369.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(2,5-difluorophenyl)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 140922980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).