1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide

C20H34F2N4O3 — CID 125022054

IUPAC1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)N2CCC[C@@](O)(CN3CCC(F)(F)CC3)CC2)CC1
InChIInChI=1S/C20H34F2N4O3/c21-20(22)6-11-25(12-7-20)15-19(29)4-1-8-26(13-5-19)17(27)14-24-9-2-16(3-10-24)18(23)28/h16,29H,1-15H2,(H2,23,28)/t19-/m0/s1
InChIKeyYNZSGGIGCFQNOE-IBGZPJMESA-N
MW416.51 g/mol
LogP0.66
Rot. Bonds5

About 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 125022054) has the molecular formula C20H34F2N4O3 and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID125022054
Molecular FormulaC20H34F2N4O3
Molecular Weight416.51 g/mol
Exact Mass416.26
IUPAC Name1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)N2CCC[C@@](O)(CN3CCC(F)(F)CC3)CC2)CC1
InChIInChI=1S/C20H34F2N4O3/c21-20(22)6-11-25(12-7-20)15-19(29)4-1-8-26(13-5-19)17(27)14-24-9-2-16(3-10-24)18(23)28/h16,29H,1-15H2,(H2,23,28)/t19-/m0/s1
InChIKeyYNZSGGIGCFQNOE-IBGZPJMESA-N
XLogP0.66
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
CID 110123324
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
1-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 39981031
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 124991420
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
1-[(1-hydroxycyclopentyl)methyl]piperidine-4-carboxylic acid
CID 65213026
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
4-methyl-1-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carbothioamide
CID 107161559
N-[1-[[1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098093
N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125008831
2-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131943214
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide (CID 125022054) is 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(=O)N2CCC[C@@](O)(CN3CCC(F)(F)CC3)CC2)CC1.
What is the InChIKey of 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is YNZSGGIGCFQNOE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H34F2N4O3/c21-20(22)6-11-25(12-7-20)15-19(29)4-1-8-26(13-5-19)17(27)14-24-9-2-16(3-10-24)18(23)28/h16,29H,1-15H2,(H2,23,28)/t19-/m0/s1.
What are the key properties of 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 125022054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).