N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide

C19H29F2N5O3 — CID 125013574

IUPACN-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3ccnn3C(F)F)CC2)CC1
InChIInChI=1S/C19H29F2N5O3/c1-14(27)23-15-4-10-24(11-5-15)13-19(29)6-2-9-25(12-7-19)17(28)16-3-8-22-26(16)18(20)21/h3,8,15,18,29H,2,4-7,9-13H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyWGFAEEXHHYSKNB-IBGZPJMESA-N
MW413.47 g/mol
LogP1.24
Rot. Bonds5

About N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 125013574) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID125013574
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC NameN-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3ccnn3C(F)F)CC2)CC1
InChIInChI=1S/C19H29F2N5O3/c1-14(27)23-15-4-10-24(11-5-15)13-19(29)6-2-9-25(12-7-19)17(28)16-3-8-22-26(16)18(20)21/h3,8,15,18,29H,2,4-7,9-13H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyWGFAEEXHHYSKNB-IBGZPJMESA-N
XLogP1.24
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 125013574) is N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3ccnn3C(F)F)CC2)CC1.
What is the InChIKey of N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is WGFAEEXHHYSKNB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29F2N5O3/c1-14(27)23-15-4-10-24(11-5-15)13-19(29)6-2-9-25(12-7-19)17(28)16-3-8-22-26(16)18(20)21/h3,8,15,18,29H,2,4-7,9-13H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 125013574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).