[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

C22H30F3N5O3 — CID 155041056

IUPAC[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)CC(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)(C)C)C2)[nH]n1
InChIInChI=1S/C22H30F3N5O3/c1-6-14(22(23,24)25)10-15(26-5)11-19(31)27-18-12-17(29-30-18)13-7-8-16(9-13)33-20(32)28-21(2,3)4/h6,10,12-13,16H,5,7-9,11H2,1-4H3,(H,28,32)(H2,27,29,30,31)/b14-6+,15-10-/t13-,16+/m0/s1
InChIKeyBORPVNPWINADRK-YVNYGMNHSA-N
MW469.51 g/mol
LogP4.99
Rot. Bonds7

About [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 155041056) has the molecular formula C22H30F3N5O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID155041056
Molecular FormulaC22H30F3N5O3
Molecular Weight469.51 g/mol
Exact Mass469.23
IUPAC Name[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)CC(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)(C)C)C2)[nH]n1
InChIInChI=1S/C22H30F3N5O3/c1-6-14(22(23,24)25)10-15(26-5)11-19(31)27-18-12-17(29-30-18)13-7-8-16(9-13)33-20(32)28-21(2,3)4/h6,10,12-13,16H,5,7-9,11H2,1-4H3,(H,28,32)(H2,27,29,30,31)/b14-6+,15-10-/t13-,16+/m0/s1
InChIKeyBORPVNPWINADRK-YVNYGMNHSA-N
XLogP4.99
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 155041056) is [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is C=N/C(=C\C(=C/C)C(F)(F)F)CC(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)NC(C)(C)C)C2)[nH]n1.
What is the InChIKey of [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is BORPVNPWINADRK-YVNYGMNHSA-N. The full InChI is InChI=1S/C22H30F3N5O3/c1-6-14(22(23,24)25)10-15(26-5)11-19(31)27-18-12-17(29-30-18)13-7-8-16(9-13)33-20(32)28-21(2,3)4/h6,10,12-13,16H,5,7-9,11H2,1-4H3,(H,28,32)(H2,27,29,30,31)/b14-6+,15-10-/t13-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 469.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[(3Z,5E)-3-(methylideneamino)-5-(trifluoromethyl)hepta-3,5-dienoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 155041056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).