(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide

C30H39F3N4O3 — CID 10187864

IUPAC(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1CCCCN(Cc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1=O
InChIInChI=1S/C30H39F3N4O3/c1-4-7-24(27(34)38)25(14-19(2)3)28(39)36-26-8-5-6-13-37(29(26)40)18-20-15-22(17-35-16-20)21-9-11-23(12-10-21)30(31,32)33/h9-12,15-17,19,24-26H,4-8,13-14,18H2,1-3H3,(H2,34,38)(H,36,39)/t24-,25+,26?/m0/s1
InChIKeyWOHDRVIYZQAFNT-LHJLODMPSA-N
MW560.66 g/mol
LogP5.33
Rot. Bonds11

About (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide

(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide (PubChem CID 10187864) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide
PubChem CID10187864
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1CCCCN(Cc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1=O
InChIInChI=1S/C30H39F3N4O3/c1-4-7-24(27(34)38)25(14-19(2)3)28(39)36-26-8-5-6-13-37(29(26)40)18-20-15-22(17-35-16-20)21-9-11-23(12-10-21)30(31,32)33/h9-12,15-17,19,24-26H,4-8,13-14,18H2,1-3H3,(H2,34,38)(H,36,39)/t24-,25+,26?/m0/s1
InChIKeyWOHDRVIYZQAFNT-LHJLODMPSA-N
XLogP5.33
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide?
The IUPAC name of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide (CID 10187864) is (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1CCCCN(Cc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1=O.
What is the InChIKey of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide?
The InChIKey is WOHDRVIYZQAFNT-LHJLODMPSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-4-7-24(27(34)38)25(14-19(2)3)28(39)36-26-8-5-6-13-37(29(26)40)18-20-15-22(17-35-16-20)21-9-11-23(12-10-21)30(31,32)33/h9-12,15-17,19,24-26H,4-8,13-14,18H2,1-3H3,(H2,34,38)(H,36,39)/t24-,25+,26?/m0/s1.
What are the key properties of (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide?
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide has a molecular weight of 560.66 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide is sourced from PubChem (CID 10187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).