trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

C22H31FN4O2 — CID 86274416

IUPACtrans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCCN(CC)CCn1cc([C@@H]2CC[C@@](C(=O)NO)(c3cccc(F)c3C)C2)cn1
InChIInChI=1S/C22H31FN4O2/c1-4-26(5-2)11-12-27-15-18(14-24-27)17-9-10-22(13-17,21(28)25-29)19-7-6-8-20(23)16(19)3/h6-8,14-15,17,29H,4-5,9-13H2,1-3H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyLHOKZZCIENTAEE-VGSWGCGISA-N
MW402.51 g/mol
LogP3.38
Rot. Bonds8

About trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (PubChem CID 86274416) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
PubChem CID86274416
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Nametrans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCCN(CC)CCn1cc([C@@H]2CC[C@@](C(=O)NO)(c3cccc(F)c3C)C2)cn1
InChIInChI=1S/C22H31FN4O2/c1-4-26(5-2)11-12-27-15-18(14-24-27)17-9-10-22(13-17,21(28)25-29)19-7-6-8-20(23)16(19)3/h6-8,14-15,17,29H,4-5,9-13H2,1-3H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyLHOKZZCIENTAEE-VGSWGCGISA-N
XLogP3.38
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (CID 86274416) is trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is CCN(CC)CCn1cc([C@@H]2CC[C@@](C(=O)NO)(c3cccc(F)c3C)C2)cn1.
What is the InChIKey of trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The InChIKey is LHOKZZCIENTAEE-VGSWGCGISA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-4-26(5-2)11-12-27-15-18(14-24-27)17-9-10-22(13-17,21(28)25-29)19-7-6-8-20(23)16(19)3/h6-8,14-15,17,29H,4-5,9-13H2,1-3H3,(H,25,28)/t17-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 86274416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).