[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate

C23H32F2N4O4 — CID 162369364

IUPAC[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
SMILESO=C(Cc1cc(F)cc(F)c1)NC1CC([C@@H]2CC[C@H](OC(=O)NCC3CCCOC3)C2)NN1
InChIInChI=1S/C23H32F2N4O4/c24-17-6-15(7-18(25)10-17)8-22(30)27-21-11-20(28-29-21)16-3-4-19(9-16)33-23(31)26-12-14-2-1-5-32-13-14/h6-7,10,14,16,19-21,28-29H,1-5,8-9,11-13H2,(H,26,31)(H,27,30)/t14?,16-,19+,20?,21?/m1/s1
InChIKeyWNESTEDTWFTOLQ-HLHOKADOSA-N
MW466.53 g/mol
LogP2.14
Rot. Bonds7

About [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate

[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate (PubChem CID 162369364) has the molecular formula C23H32F2N4O4 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
PubChem CID162369364
Molecular FormulaC23H32F2N4O4
Molecular Weight466.53 g/mol
Exact Mass466.24
IUPAC Name[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
SMILESO=C(Cc1cc(F)cc(F)c1)NC1CC([C@@H]2CC[C@H](OC(=O)NCC3CCCOC3)C2)NN1
InChIInChI=1S/C23H32F2N4O4/c24-17-6-15(7-18(25)10-17)8-22(30)27-21-11-20(28-29-21)16-3-4-19(9-16)33-23(31)26-12-14-2-1-5-32-13-14/h6-7,10,14,16,19-21,28-29H,1-5,8-9,11-13H2,(H,26,31)(H,27,30)/t14?,16-,19+,20?,21?/m1/s1
InChIKeyWNESTEDTWFTOLQ-HLHOKADOSA-N
XLogP2.14
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
CID 162369134
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369336
2-(3,5-difluorophenyl)-N-[(3R)-oxolan-3-yl]acetamide
CID 99928750
[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
methyl 4-[2-(oxan-3-ylmethylamino)-2-oxoethyl]benzoate
CID 122151417
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
CID 125144263
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
2-(4-aminophenoxy)-N-(oxan-3-ylmethyl)acetamide
CID 61138712
1-(oxan-3-ylmethyl)-3-(oxolan-3-yl)urea
CID 115758905

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate?
The IUPAC name of [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate (CID 162369364) is [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate?
The canonical SMILES for [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate is O=C(Cc1cc(F)cc(F)c1)NC1CC([C@@H]2CC[C@H](OC(=O)NCC3CCCOC3)C2)NN1.
What is the InChIKey of [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate?
The InChIKey is WNESTEDTWFTOLQ-HLHOKADOSA-N. The full InChI is InChI=1S/C23H32F2N4O4/c24-17-6-15(7-18(25)10-17)8-22(30)27-21-11-20(28-29-21)16-3-4-19(9-16)33-23(31)26-12-14-2-1-5-32-13-14/h6-7,10,14,16,19-21,28-29H,1-5,8-9,11-13H2,(H,26,31)(H,27,30)/t14?,16-,19+,20?,21?/m1/s1.
What are the key properties of [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate?
[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate has a molecular weight of 466.53 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate is sourced from PubChem (CID 162369364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).