N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C27H24F3N3O2 — CID 155214108

IUPACN-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N(C)C)ccn1
InChIInChI=1S/C27H24F3N3O2/c1-17(24-16-21(33(2)3)13-14-31-24)32-26(34)19-7-12-23-18(15-19)5-4-6-25(23)35-22-10-8-20(9-11-22)27(28,29)30/h4-17H,1-3H3,(H,32,34)/t17-/m0/s1
InChIKeyXJWCHFQKJZRGRQ-KRWDZBQOSA-N
MW479.50 g/mol
LogP6.60
Rot. Bonds6

About N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214108) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214108
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N(C)C)ccn1
InChIInChI=1S/C27H24F3N3O2/c1-17(24-16-21(33(2)3)13-14-31-24)32-26(34)19-7-12-23-18(15-19)5-4-6-25(23)35-22-10-8-20(9-11-22)27(28,29)30/h4-17H,1-3H3,(H,32,34)/t17-/m0/s1
InChIKeyXJWCHFQKJZRGRQ-KRWDZBQOSA-N
XLogP6.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214108) is N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N(C)C)ccn1.
What is the InChIKey of N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is XJWCHFQKJZRGRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-17(24-16-21(33(2)3)13-14-31-24)32-26(34)19-7-12-23-18(15-19)5-4-6-25(23)35-22-10-8-20(9-11-22)27(28,29)30/h4-17H,1-3H3,(H,32,34)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(dimethylamino)-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).