[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C23H32F3N5O4 — CID 70953796

IUPAC[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOCC1=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C[C@H](NC2CCOCC2OC)C1
InChIInChI=1S/C23H32F3N5O4/c1-33-13-15-11-16(28-18-4-10-35-14-19(18)34-2)12-17(15)21(32)30-6-8-31(9-7-30)22-27-5-3-20(29-22)23(24,25)26/h3,5,16,18-19,28H,4,6-14H2,1-2H3/t16-,18?,19?/m1/s1
InChIKeyMNZXBKOQPHKIRH-IPJUCJBFSA-N
MW499.53 g/mol
LogP1.64
Rot. Bonds7

About [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 70953796) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID70953796
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
IUPAC Name[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOCC1=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C[C@H](NC2CCOCC2OC)C1
InChIInChI=1S/C23H32F3N5O4/c1-33-13-15-11-16(28-18-4-10-35-14-19(18)34-2)12-17(15)21(32)30-6-8-31(9-7-30)22-27-5-3-20(29-22)23(24,25)26/h3,5,16,18-19,28H,4,6-14H2,1-2H3/t16-,18?,19?/m1/s1
InChIKeyMNZXBKOQPHKIRH-IPJUCJBFSA-N
XLogP1.64
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 70953796) is [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is COCC1=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C[C@H](NC2CCOCC2OC)C1.
What is the InChIKey of [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is MNZXBKOQPHKIRH-IPJUCJBFSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-33-13-15-11-16(28-18-4-10-35-14-19(18)34-2)12-17(15)21(32)30-6-8-31(9-7-30)22-27-5-3-20(29-22)23(24,25)26/h3,5,16,18-19,28H,4,6-14H2,1-2H3/t16-,18?,19?/m1/s1.
What are the key properties of [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(methoxymethyl)-4-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 70953796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).