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SIBWNTRDPFGMQO-GOSISDBHSA-N

C27H29F3N2O2 — CID 155214156

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCCN1CCC([C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)CC1
InChIInChI=1S/C27H29F3N2O2/c1-3-32-15-13-19(14-16-32)18(2)31-26(33)21-7-12-24-20(17-21)5-4-6-25(24)34-23-10-8-22(9-11-23)27(28,29)30/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeySIBWNTRDPFGMQO-GOSISDBHSA-N
MW470.54 g/mol
LogP6.50
Rot. Bonds6

About SIBWNTRDPFGMQO-GOSISDBHSA-N

SIBWNTRDPFGMQO-GOSISDBHSA-N (PubChem CID 155214156) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameSIBWNTRDPFGMQO-GOSISDBHSA-N
PubChem CID155214156
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC NameN-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCCN1CCC([C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)CC1
InChIInChI=1S/C27H29F3N2O2/c1-3-32-15-13-19(14-16-32)18(2)31-26(33)21-7-12-24-20(17-21)5-4-6-25(24)34-23-10-8-22(9-11-23)27(28,29)30/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeySIBWNTRDPFGMQO-GOSISDBHSA-N
XLogP6.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of SIBWNTRDPFGMQO-GOSISDBHSA-N?
The IUPAC name of SIBWNTRDPFGMQO-GOSISDBHSA-N (CID 155214156) is N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for SIBWNTRDPFGMQO-GOSISDBHSA-N?
The canonical SMILES for SIBWNTRDPFGMQO-GOSISDBHSA-N is CCN1CCC([C@@H](C)NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)CC1.
What is the InChIKey of SIBWNTRDPFGMQO-GOSISDBHSA-N?
The InChIKey is SIBWNTRDPFGMQO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-3-32-15-13-19(14-16-32)18(2)31-26(33)21-7-12-24-20(17-21)5-4-6-25(24)34-23-10-8-22(9-11-23)27(28,29)30/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,33)/t18-/m1/s1.
What are the key properties of SIBWNTRDPFGMQO-GOSISDBHSA-N?
SIBWNTRDPFGMQO-GOSISDBHSA-N has a molecular weight of 470.54 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for SIBWNTRDPFGMQO-GOSISDBHSA-N is sourced from PubChem (CID 155214156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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