5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

C26H30F3N5O4 — CID 42644139

IUPAC5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C26H30F3N5O4/c1-31-20-13-18(3-4-21(20)38-24(31)36)15-32-8-6-25(16-32,17-37-2)23(35)34-11-9-33(10-12-34)22-14-19(5-7-30-22)26(27,28)29/h3-5,7,13-14H,6,8-12,15-17H2,1-2H3
InChIKeyCDERPMFWIMKSIS-UHFFFAOYSA-N
MW533.55 g/mol
LogP2.73
Rot. Bonds6

About 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 42644139) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID42644139
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C26H30F3N5O4/c1-31-20-13-18(3-4-21(20)38-24(31)36)15-32-8-6-25(16-32,17-37-2)23(35)34-11-9-33(10-12-34)22-14-19(5-7-30-22)26(27,28)29/h3-5,7,13-14H,6,8-12,15-17H2,1-2H3
InChIKeyCDERPMFWIMKSIS-UHFFFAOYSA-N
XLogP2.73
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 42644139) is 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is COCC1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1.
What is the InChIKey of 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CDERPMFWIMKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-31-20-13-18(3-4-21(20)38-24(31)36)15-32-8-6-25(16-32,17-37-2)23(35)34-11-9-33(10-12-34)22-14-19(5-7-30-22)26(27,28)29/h3-5,7,13-14H,6,8-12,15-17H2,1-2H3.
What are the key properties of 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 533.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methoxymethyl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 42644139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).