[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C23H31F3N4O4 — CID 70953700

IUPAC[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C[C@H](NC2CCOCC2OC)C1
InChIInChI=1S/C23H31F3N4O4/c1-32-19-13-16(28-18-4-10-34-14-20(18)33-2)12-17(19)22(31)30-8-6-29(7-9-30)21-11-15(3-5-27-21)23(24,25)26/h3,5,11,16,18,20,28H,4,6-10,12-14H2,1-2H3/t16-,18?,20?/m0/s1
InChIKeyJEAXZLVXLUHKHC-VQSBYGRUSA-N
MW484.52 g/mol
LogP2.21
Rot. Bonds6

About [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 70953700) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID70953700
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C[C@H](NC2CCOCC2OC)C1
InChIInChI=1S/C23H31F3N4O4/c1-32-19-13-16(28-18-4-10-34-14-20(18)33-2)12-17(19)22(31)30-8-6-29(7-9-30)21-11-15(3-5-27-21)23(24,25)26/h3,5,11,16,18,20,28H,4,6-10,12-14H2,1-2H3/t16-,18?,20?/m0/s1
InChIKeyJEAXZLVXLUHKHC-VQSBYGRUSA-N
XLogP2.21
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 70953700) is [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COC1=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C[C@H](NC2CCOCC2OC)C1.
What is the InChIKey of [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is JEAXZLVXLUHKHC-VQSBYGRUSA-N. The full InChI is InChI=1S/C23H31F3N4O4/c1-32-19-13-16(28-18-4-10-34-14-20(18)33-2)12-17(19)22(31)30-8-6-29(7-9-30)21-11-15(3-5-27-21)23(24,25)26/h3,5,11,16,18,20,28H,4,6-10,12-14H2,1-2H3/t16-,18?,20?/m0/s1.
What are the key properties of [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 484.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 70953700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).