(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide

C20H17Cl2F4N3O2 — CID 146426087

IUPAC(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide
SMILESO=C(Nc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C20H17Cl2F4N3O2/c21-8-16(30)29(10-11-1-5-13(6-2-11)20(24,25)26)17(12-3-4-12)19(31)28-18-15(23)7-14(22)9-27-18/h1-2,5-7,9,12,17H,3-4,8,10H2,(H,27,28,31)/t17-/m0/s1
InChIKeyNMGPYHJAPMTBKQ-KRWDZBQOSA-N
MW478.27 g/mol
LogP4.88
Rot. Bonds7

About (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide

(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide (PubChem CID 146426087) has the molecular formula C20H17Cl2F4N3O2 and a molecular weight of 478.27 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide
PubChem CID146426087
Molecular FormulaC20H17Cl2F4N3O2
Molecular Weight478.27 g/mol
Exact Mass477.06
IUPAC Name(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide
SMILESO=C(Nc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C20H17Cl2F4N3O2/c21-8-16(30)29(10-11-1-5-13(6-2-11)20(24,25)26)17(12-3-4-12)19(31)28-18-15(23)7-14(22)9-27-18/h1-2,5-7,9,12,17H,3-4,8,10H2,(H,27,28,31)/t17-/m0/s1
InChIKeyNMGPYHJAPMTBKQ-KRWDZBQOSA-N
XLogP4.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide (CID 146426087) is (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide is O=C(Nc1ncc(Cl)cc1F)[C@H](C1CC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide?
The InChIKey is NMGPYHJAPMTBKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17Cl2F4N3O2/c21-8-16(30)29(10-11-1-5-13(6-2-11)20(24,25)26)17(12-3-4-12)19(31)28-18-15(23)7-14(22)9-27-18/h1-2,5-7,9,12,17H,3-4,8,10H2,(H,27,28,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide?
(2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide has a molecular weight of 478.27 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-cyclopropylacetamide is sourced from PubChem (CID 146426087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).