N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C27H29F3N2O3 — CID 155213997

IUPACN-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CCO)CC1
InChIInChI=1S/C27H29F3N2O3/c1-18(19-11-13-32(14-12-19)15-16-33)31-26(34)21-5-10-24-20(17-21)3-2-4-25(24)35-23-8-6-22(7-9-23)27(28,29)30/h2-10,17-19,33H,11-16H2,1H3,(H,31,34)/t18-/m1/s1
InChIKeyKMKJKUPSEUEMRN-GOSISDBHSA-N
MW486.53 g/mol
LogP5.47
Rot. Bonds7

About N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155213997) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155213997
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC NameN-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CCO)CC1
InChIInChI=1S/C27H29F3N2O3/c1-18(19-11-13-32(14-12-19)15-16-33)31-26(34)21-5-10-24-20(17-21)3-2-4-25(24)35-23-8-6-22(7-9-23)27(28,29)30/h2-10,17-19,33H,11-16H2,1H3,(H,31,34)/t18-/m1/s1
InChIKeyKMKJKUPSEUEMRN-GOSISDBHSA-N
XLogP5.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155213997) is N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)C1CCN(CCO)CC1.
What is the InChIKey of N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is KMKJKUPSEUEMRN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-18(19-11-13-32(14-12-19)15-16-33)31-26(34)21-5-10-24-20(17-21)3-2-4-25(24)35-23-8-6-22(7-9-23)27(28,29)30/h2-10,17-19,33H,11-16H2,1H3,(H,31,34)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155213997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).