(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide

C18H18ClF3N2O2 — CID 11603440

IUPAC(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(C(F)(F)F)cnc1OC)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClF3N2O2/c1-3-15(11-5-4-6-14(19)8-11)16(25)23-9-12-7-13(18(20,21)22)10-24-17(12)26-2/h4-8,10,15H,3,9H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyIWFHDSXEUWYOQS-HNNXBMFYSA-N
MW386.80 g/mol
LogP4.57
Rot. Bonds6

About (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide

(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide (PubChem CID 11603440) has the molecular formula C18H18ClF3N2O2 and a molecular weight of 386.80 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
PubChem CID11603440
Molecular FormulaC18H18ClF3N2O2
Molecular Weight386.80 g/mol
Exact Mass386.10
IUPAC Name(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1cc(C(F)(F)F)cnc1OC)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClF3N2O2/c1-3-15(11-5-4-6-14(19)8-11)16(25)23-9-12-7-13(18(20,21)22)10-24-17(12)26-2/h4-8,10,15H,3,9H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyIWFHDSXEUWYOQS-HNNXBMFYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide?
The IUPAC name of (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide (CID 11603440) is (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide is CC[C@H](C(=O)NCc1cc(C(F)(F)F)cnc1OC)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide?
The InChIKey is IWFHDSXEUWYOQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2/c1-3-15(11-5-4-6-14(19)8-11)16(25)23-9-12-7-13(18(20,21)22)10-24-17(12)26-2/h4-8,10,15H,3,9H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide?
(2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide has a molecular weight of 386.80 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide is sourced from PubChem (CID 11603440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).